<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="grrm.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module cmlx:templateRef="final-geometry"/>
         <module cmlx:templateRef="frequencies"/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar cmlx:templateRef="program.name" dataType="xsd:string">GRRM</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">23</scalar>
               </parameter>
               <parameter dictRef="cc:programDate">
                  <scalar dataType="xsd:string">January 23, 2023</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:jobtype">
                  <scalar dataType="xsd:string">Saddle</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">wB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2svpp</scalar>
               </parameter>
               <parameter dictRef="cc:charge">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.36754503" y3="0.67287381" z3="2.03608085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.18742593" y3="0.8773122" z3="2.74654354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.73992039" y3="0.92140264" z3="1.02774175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.54010782" y3="1.36740623" z3="2.2690229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.9003271" y3="-0.77995226" z3="2.1037586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.16722562" y3="-0.96219411" z3="1.29781096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.75343298" y3="-1.45352638" z3="1.89968287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.25521265" y3="-1.17743099" z3="3.43326987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.36869322" y3="-0.54208512" z3="3.62035033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.88949818" y3="-2.21670802" z3="3.36484475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.204274" y3="-1.07679106" z3="4.63873471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.10008136" y3="-1.69551629" z3="4.45260718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.52254059" y3="-0.03140846" z3="4.78799859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.52858969" y3="-1.57019022" z3="5.88364275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89750493" y3="-1.08980454" z3="7.75541616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.33251972" y3="-1.88636747" z3="7.24375085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.20674253" y3="-1.54414084" z3="8.71508872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.0042368" y3="0.12317649" z3="8.02205499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59629628" y3="0.86391244" z3="8.59191835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.7538187" y3="0.61683858" z3="7.0629912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.2887922" y3="-0.20027468" z3="8.78569912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.10545881" y3="-1.05563164" z3="9.46393211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.5476724" y3="0.65229367" z3="9.43805889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.5078931" y3="-0.49640242" z3="7.90423627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.37540918" y3="-0.67835987" z3="8.56444101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.75396996" y3="0.41312913" z3="7.32388584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.35967074" y3="-1.67391065" z3="6.94243942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.30979517" y3="-1.87170389" z3="6.41675629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.07209856" y3="-2.59690092" z3="7.47700899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.59335643" y3="-1.48003005" z3="6.17190734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.4447499" y3="-2.85136181" z3="6.04727793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.72842885" y3="-3.0110411" z3="7.11117917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.09470179" y3="-0.71994226" z3="6.90168733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.25607211" y3="0.34881262" z3="6.73203448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.28823873" y3="1.72845856" z3="7.89099908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.26699567" y3="2.1320825" z3="8.01214463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.98729207" y3="2.58237698" z3="7.88505194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.34746049" y3="1.25028784" z3="6.89771057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.63886047" y3="0.75411962" z3="9.01414012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.68924364" y3="1.31166367" z3="9.96614404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.65698914" y3="0.3568188" z3="8.8447312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.67640959" y3="-0.4195521" z3="9.20985789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.99531155" y3="-1.00240905" z3="10.09190923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.65915205" y3="-0.06103601" z3="9.4439096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.65604078" y3="-1.42896006" z3="8.06678612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.27583457" y3="-2.62098992" z3="8.29264046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49382566" y3="-1.27900629" z3="7.34547286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.3675,.6729,2.0361;-5.1874,.8773,2.7465;-4.7399,.9214,1.0277;-3.5401,1.3674,2.269;-3.9003,-.78,2.1038;-3.1672,-.9622,1.2978;-4.7534,-1.4535,1.8997;-3.2552,-1.1774,3.4333;-2.3687,-.5421,3.6204;-2.8895,-2.2167,3.3648;-4.2043,-1.0768,4.6387;-5.1001,-1.6955,4.4526;-4.5225,-.0314,4.788;-3.5286,-1.5702,5.8836;-1.8975,-1.0898,7.7554;-1.3325,-1.8864,7.2438;-2.2067,-1.5441,8.7151;-1.0042,.1232,8.0221;-1.5963,.8639,8.5919;-.7538,.6168,7.063;.2888,-.2003,8.7857;.1055,-1.0556,9.4639;.5477,.6523,9.4381;1.5079,-.4964,7.9042;2.3754,-.6784,8.5644;1.754,.4131,7.3239;1.3597,-1.6739,6.9424;2.3098,-1.8717,6.4168;1.0721,-2.5969,7.477;.5934,-1.48,6.1719;-3.4447,-2.8514,6.0473;-3.7284,-3.011,7.1112;-3.0947,-.7199,6.9017;-3.2561,.3488,6.732;-5.2882,1.7285,7.891;-4.267,2.1321,8.0121;-5.9873,2.5824,7.8851;-5.3475,1.2503,6.8977;-5.6389,.7541,9.0141;-5.6892,1.3117,9.9661;-6.657,.3568,8.8447;-4.6764,-.4196,9.2099;-4.9953,-1.0024,10.0919;-3.6592,-.061,9.4439;-4.656,-1.429,8.0668;-4.2758,-2.621,8.2926;-5.4938,-1.279,7.3455;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257734373490</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">0.001564765845 0.000395253476 0.028022944559 0.008421794127</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">-0.102549174 0.000021683 0.000055725 0.000063870 0.000171538 0.000271557 0.000447359 0.001019420 0.001051144 0.001244868 0.001559688 0.002024731 0.002847953 0.003295497 0.003822934 0.004434041 0.004925194 0.006282835 0.006436226 0.007533926 0.007847875 0.011351611 0.012710950 0.013755350 0.015350848 0.016911521 0.017729670 0.024124951 0.025109645 0.030846489 0.032806933 0.032949930 0.034553713 0.035980112 0.041027759 0.042765472 0.045260027 0.045681053 0.046862982 0.049690874 0.051573869 0.052079037 0.052258386 0.053292221 0.055058851 0.055475418 0.057071901 0.059174634 0.062273142 0.063774769 0.069037905 0.069864096 0.070450562 0.073665474 0.074897613 0.076363016 0.078299614 0.079871417 0.082701737 0.088461759 0.090323153 0.092852852 0.098687400 0.101948257 0.104137658 0.108948942 0.109793866 0.112225959 0.113786060 0.115359926 0.119307611 0.129595652 0.134094187 0.136172972 0.138115972 0.142191994 0.147530908 0.151684210 0.164987705 0.166746177 0.169979833 0.175821987 0.178267611 0.179417617 0.196751871 0.200111389 0.205825481 0.216046156 0.221653138 0.230103307 0.251725960 0.280588404 0.298288474 0.314362480 0.354669774 0.377226916 0.399173573 0.421789643 0.468777538 0.519850709 0.524833003 0.585159687 0.612081585 0.621893207 0.629932379 0.702755772 0.745774221 0.746510562 0.757316356 0.765577573 0.779900710 0.783874649 0.787307385 0.793924316 0.794564617 0.798833062 0.804328436 0.828681349 0.829225965 0.833228312 0.841264603 0.847043723 0.852775447 0.876421164 0.887655636 0.892844138 0.896702535 0.906859649 0.916672376 0.918716125 0.931825300 0.938116492 1.070710442 1.128936293 1.294235474</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.37153649" y3="0.67157653" z3="2.03305798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.19075865" y3="0.87759912" z3="2.74381233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.74327589" y3="0.92193269" z3="1.02490583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.54227988" y3="1.36378457" z3="2.26655418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.90781473" y3="-0.78244863" z3="2.09993181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.17555312" y3="-0.96584304" z3="1.2934255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.76255357" y3="-1.45396963" z3="1.89583859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.26231024" y3="-1.18133609" z3="3.42884996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.37561323" y3="-0.54610295" z3="3.61543806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.89650856" y3="-2.22054501" z3="3.35960209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20835959" y3="-1.08191139" z3="4.63640198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.10124393" y3="-1.70651079" z3="4.4554156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.53262344" y3="-0.03779736" z3="4.78272374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.52487289" y3="-1.56943296" z3="5.88105582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88968179" y3="-1.07821195" z3="7.74882969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.32259352" y3="-1.87779019" z3="7.24402886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.20793274" y3="-1.53029435" z3="8.70686322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99279439" y3="0.13099807" z3="8.02575202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.58363209" y3="0.87068339" z3="8.59835135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.73636061" y3="0.63007827" z3="7.07100133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29761009" y3="-0.20111743" z3="8.79127576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.10986341" y3="-1.05866623" z3="9.46560903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.5589558" y3="0.64758291" z3="9.44789556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.51774487" y3="-0.49812894" z3="7.91116345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.38362349" y3="-0.68520306" z3="8.57222061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.76796143" y3="0.41268157" z3="7.33453956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36759612" y3="-1.67170954" z3="6.9448758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.31772518" y3="-1.87008334" z3="6.41940915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.07709939" y3="-2.59588579" z3="7.47582688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.60248679" y3="-1.47304458" z3="6.17440666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.44568694" y3="-2.84803229" z3="6.05483203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.7546832" y3="-2.99947224" z3="7.12927698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.07889909" y3="-0.70857603" z3="6.88532759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.23296476" y3="0.35982194" z3="6.70401153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.2874872" y3="1.72238374" z3="7.89556008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.26382134" y3="2.1189336" z3="8.01902055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.98136446" y3="2.58030642" z3="7.88532893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.34582647" y3="1.2410591" z3="6.90378024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.64644648" y3="0.75279706" z3="9.01960922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.6907496" y3="1.30971929" z3="9.97218204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.66787697" y3="0.36308264" z3="8.8516795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.6915784" y3="-0.42685849" z3="9.21092175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.01333202" y3="-1.01355445" z3="10.0895873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.67140886" y3="-0.07802681" z3="9.44620839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67145555" y3="-1.42507597" z3="8.06280039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.28638243" y3="-2.61600005" z3="8.28409974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49988747" y3="-1.27405407" z3="7.33206319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3715,.6716,2.0331;-5.1908,.8776,2.7438;-4.7433,.9219,1.0249;-3.5423,1.3638,2.2666;-3.9078,-.7824,2.0999;-3.1756,-.9658,1.2934;-4.7626,-1.454,1.8958;-3.2623,-1.1813,3.4288;-2.3756,-.5461,3.6154;-2.8965,-2.2205,3.3596;-4.2084,-1.0819,4.6364;-5.1012,-1.7065,4.4554;-4.5326,-.0378,4.7827;-3.5249,-1.5694,5.8811;-1.8897,-1.0782,7.7488;-1.3226,-1.8778,7.244;-2.2079,-1.5303,8.7069;-.9928,.131,8.0258;-1.5836,.8707,8.5984;-.7364,.6301,7.071;.2976,-.2011,8.7913;.1099,-1.0587,9.4656;.559,.6476,9.4479;1.5177,-.4981,7.9112;2.3836,-.6852,8.5722;1.768,.4127,7.3345;1.3676,-1.6717,6.9449;2.3177,-1.8701,6.4194;1.0771,-2.5959,7.4758;.6025,-1.473,6.1744;-3.4457,-2.848,6.0548;-3.7547,-2.9995,7.1293;-3.0789,-.7086,6.8853;-3.233,.3598,6.704;-5.2875,1.7224,7.8956;-4.2638,2.1189,8.019;-5.9814,2.5803,7.8853;-5.3458,1.2411,6.9038;-5.6464,.7528,9.0196;-5.6907,1.3097,9.9722;-6.6679,.3631,8.8517;-4.6916,-.4269,9.2109;-5.0133,-1.0136,10.0896;-3.6714,-.078,9.4462;-4.6715,-1.4251,8.0628;-4.2864,-2.616,8.2841;-5.4999,-1.2741,7.3321;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257899186709</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">0.001067740706 0.000193138539 0.025773083732 0.008419414047</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">-0.102484344 0.000024851 0.000055296 0.000063933 0.000172914 0.000274400 0.000446593 0.001022254 0.001051419 0.001244687 0.001559341 0.002024640 0.002876916 0.003283554 0.003824952 0.004447632 0.004921322 0.006295865 0.006465521 0.007598813 0.007839444 0.011372132 0.012712048 0.013749528 0.015346902 0.016961846 0.017738190 0.024099227 0.025124032 0.030846680 0.032806112 0.032946836 0.034555750 0.035977202 0.041019979 0.042762236 0.045260540 0.045680054 0.046863144 0.049680004 0.051578378 0.052078680 0.052258287 0.053291734 0.055058696 0.055476035 0.057071552 0.059174433 0.062273398 0.063776018 0.069037699 0.069864026 0.070451806 0.073665092 0.074897604 0.076362990 0.078300177 0.079870921 0.082701065 0.088461120 0.090321978 0.092852854 0.098687935 0.101948020 0.104137652 0.108949176 0.109792821 0.112225804 0.113785556 0.115360473 0.119309343 0.129595605 0.134094212 0.136172168 0.138115725 0.142191661 0.147530694 0.151682241 0.164987379 0.166745727 0.169979763 0.175821554 0.178267362 0.179417282 0.196749289 0.200110839 0.205824220 0.216044164 0.221650635 0.230102943 0.251720067 0.280587833 0.298285729 0.314362040 0.354656422 0.377218248 0.399167170 0.421780507 0.468776961 0.519849450 0.524832821 0.585159692 0.612081440 0.621894323 0.629932087 0.702756336 0.745774248 0.746510482 0.757318739 0.765577510 0.779900710 0.783874694 0.787307346 0.793924348 0.794564617 0.798833078 0.804328466 0.828681508 0.829225992 0.833228308 0.841264383 0.847043886 0.852775431 0.876421163 0.887655536 0.892844023 0.896702495 0.906859687 0.916672329 0.918716386 0.931825316 0.938116768 1.070725596 1.128937922 1.294242572</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.38355297" y3="0.66699221" z3="2.02562107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.19756442" y3="0.87915455" z3="2.740623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.75995785" y3="0.91629391" z3="1.01892936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.54948026" y3="1.3557598" z3="2.25224951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.92657961" y3="-0.78914359" z3="2.0940909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.20132621" y3="-0.97899439" z3="1.28266529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.78622604" y3="-1.45709346" z3="1.8986907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.27285444" y3="-1.18648112" z3="3.41950426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.38133924" y3="-0.55520183" z3="3.596524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.91311653" y3="-2.2278766" z3="3.35141485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20854371" y3="-1.07756501" z3="4.63423475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.10551041" y3="-1.69913087" z3="4.46258034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.52765571" y3="-0.03171277" z3="4.77880335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51884306" y3="-1.56455917" z3="5.8761686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88403282" y3="-1.07487024" z3="7.74466117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.31488602" y3="-1.87209781" z3="7.23858753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.20566393" y3="-1.53154055" z3="8.69938348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98728361" y3="0.13234159" z3="8.0315104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.57977806" y3="0.87014165" z3="8.60480932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.72508147" y3="0.63568693" z3="7.08053078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29877451" y3="-0.20549751" z3="8.80242716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.10629014" y3="-1.06699205" z3="9.47045915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.55714636" y3="0.63882619" z3="9.46590822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.52436967" y3="-0.4984617" z3="7.9283975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.38536712" y3="-0.69165415" z3="8.59419647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.78038371" y3="0.41586646" z3="7.35979286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37894816" y3="-1.66515072" z3="6.95302158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.33216962" y3="-1.8609084" z3="6.43213117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.08412979" y3="-2.59275102" z3="7.4756962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.61890978" y3="-1.46020033" z3="6.17912264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.43802978" y3="-2.84256427" z3="6.04852455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.75379844" y3="-2.99563758" z3="7.12556585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.07082987" y3="-0.70345408" z3="6.87887434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.22250814" y3="0.36516395" z3="6.69594505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.28146196" y3="1.72397779" z3="7.89866945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.25615664" y3="2.11521763" z3="8.02527291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.97134822" y3="2.58508271" z3="7.88910035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.33988469" y3="1.24515077" z3="6.90570766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.64678846" y3="0.75299062" z3="9.01931008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.69074377" y3="1.3070296" z3="9.9735447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.66937174" y3="0.3677006" z3="8.84836122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.69640439" y3="-0.43048772" z3="9.20854675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02385036" y3="-1.02126861" z3="10.0825844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.67600901" y3="-0.08632504" z3="9.4499547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67289944" y3="-1.42273513" z3="8.0559302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.28716333" y3="-2.61436126" z3="8.27481595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49744831" y3="-1.26932272" z3="7.32190806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3836,.667,2.0256;-5.1976,.8792,2.7406;-4.76,.9163,1.0189;-3.5495,1.3558,2.2522;-3.9266,-.7891,2.0941;-3.2013,-.979,1.2827;-4.7862,-1.4571,1.8987;-3.2729,-1.1865,3.4195;-2.3813,-.5552,3.5965;-2.9131,-2.2279,3.3514;-4.2085,-1.0776,4.6342;-5.1055,-1.6991,4.4626;-4.5277,-.0317,4.7788;-3.5188,-1.5646,5.8762;-1.884,-1.0749,7.7447;-1.3149,-1.8721,7.2386;-2.2057,-1.5315,8.6994;-.9873,.1323,8.0315;-1.5798,.8701,8.6048;-.7251,.6357,7.0805;.2988,-.2055,8.8024;.1063,-1.067,9.4705;.5571,.6388,9.4659;1.5244,-.4985,7.9284;2.3854,-.6917,8.5942;1.7804,.4159,7.3598;1.3789,-1.6652,6.953;2.3322,-1.8609,6.4321;1.0841,-2.5928,7.4757;.6189,-1.4602,6.1791;-3.438,-2.8426,6.0485;-3.7538,-2.9956,7.1256;-3.0708,-.7035,6.8789;-3.2225,.3652,6.6959;-5.2815,1.724,7.8987;-4.2562,2.1152,8.0253;-5.9713,2.5851,7.8891;-5.3399,1.2452,6.9057;-5.6468,.753,9.0193;-5.6907,1.307,9.9735;-6.6694,.3677,8.8484;-4.6964,-.4305,9.2085;-5.0239,-1.0213,10.0826;-3.676,-.0863,9.45;-4.6729,-1.4227,8.0559;-4.2872,-2.6144,8.2748;-5.4974,-1.2693,7.3219;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257924570318</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">0.000650259048 0.000082368862 0.026634950391 0.008427130536</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">-0.102482857 0.000030226 0.000054883 0.000064058 0.000173730 0.000276394 0.000445345 0.001019569 0.001051647 0.001242088 0.001558929 0.002025099 0.002881104 0.003297835 0.003824497 0.004447709 0.004933427 0.006299181 0.006462385 0.007588078 0.007843030 0.011363497 0.012713178 0.013749459 0.015346891 0.016963278 0.017738219 0.024095644 0.025124933 0.030846830 0.032806178 0.032947118 0.034556483 0.035978865 0.041028692 0.042762145 0.045260657 0.045680004 0.046863145 0.049679318 0.051579784 0.052078685 0.052258244 0.053291634 0.055058820 0.055476176 0.057071508 0.059174485 0.062274314 0.063777265 0.069037794 0.069863790 0.070452112 0.073665573 0.074897681 0.076363022 0.078300507 0.079870852 0.082701195 0.088462467 0.090321725 0.092852885 0.098688082 0.101950123 0.104137662 0.108948895 0.109794750 0.112225807 0.113785556 0.115360867 0.119314434 0.129596164 0.134094313 0.136172093 0.138116427 0.142196911 0.147530869 0.151682649 0.164987830 0.166746782 0.169979719 0.175822047 0.178267306 0.179417517 0.196749262 0.200112560 0.205824282 0.216049728 0.221649895 0.230102094 0.251720869 0.280587583 0.298285424 0.314362761 0.354666673 0.377226255 0.399168549 0.421788734 0.468776836 0.519850880 0.524833324 0.585160685 0.612081703 0.621894252 0.629932300 0.702758261 0.745774266 0.746511217 0.757318696 0.765578832 0.779900816 0.783874741 0.787307346 0.793924361 0.794565661 0.798833060 0.804329338 0.828683110 0.829226176 0.833228699 0.841264304 0.847043910 0.852777309 0.876421356 0.887656716 0.892843978 0.896702782 0.906859997 0.916673185 0.918716658 0.931826223 0.938120027 1.070779275 1.128938878 1.294243909</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.39564241" y3="0.66232975" z3="2.0170167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.20296692" y3="0.88168113" z3="2.73751918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.77870333" y3="0.90918023" z3="1.01218612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.55630834" y3="1.34787689" z3="2.23413667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.94558794" y3="-0.79584377" z3="2.08825416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.22796116" y3="-0.99309616" z3="1.27173215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.81035496" y3="-1.4601499" z3="1.90280144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.28335337" y3="-1.1908381" z3="3.4102043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.38620183" y3="-0.56454091" z3="3.57671295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.93115776" y3="-2.2349807" z3="3.34434262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20848378" y3="-1.06972672" z3="4.631848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.11202463" y3="-1.68432312" z3="4.46876556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.51800345" y3="-0.02077423" z3="4.77532574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51442286" y3="-1.5589837" z3="5.87057597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88014129" y3="-1.07453819" z3="7.74155843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.30897857" y3="-1.86936179" z3="7.23370245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.20483851" y3="-1.5355357" z3="8.69330394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.9850398" y3="0.13167699" z3="8.03722999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.58066926" y3="0.8675058" z3="8.60980553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.7177788" y3="0.63823047" z3="7.08942312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29668668" y3="-0.20881893" z3="8.81416349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.10080185" y3="-1.07356492" z3="9.47691404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.55045692" y3="0.63248694" z3="9.48320332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.52770871" y3="-0.49693455" z3="7.9461541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.38469997" y3="-0.69314627" z3="8.61615682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.78681846" y3="0.42025763" z3="7.38370892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.38853455" y3="-1.65875089" z3="6.96412997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.34483667" y3="-1.85138887" z3="6.44768648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.09122546" y3="-2.58907366" z3="7.48041404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.63280315" y3="-1.45029357" z3="6.18700344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.43393691" y3="-2.83755219" z3="6.04044953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.75283159" y3="-2.992529" z3="7.11789513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.06441395" y3="-0.6998373" z3="6.87402475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.21629577" y3="0.3692171" z3="6.69449778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.27285154" y3="1.72601973" z3="7.90107702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.2470534" y3="2.11478374" z3="8.03078244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.96101813" y3="2.58847595" z3="7.89371415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.33063775" y3="1.2510518" z3="6.90621794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.64189938" y3="0.75164991" z3="9.01752008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.68653147" y3="1.30230176" z3="9.97369957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.66487966" y3="0.36889606" z3="8.84340972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.69416921" y3="-0.43430347" z3="9.20431826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02416465" y3="-1.02698345" z3="10.07611293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.67323292" y3="-0.09338348" z3="9.44819475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67080316" y3="-1.42301232" z3="8.04906542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.28508705" y3="-2.61511991" z3="8.26445305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49363095" y3="-1.26689884" z3="7.31393966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3956,.6623,2.017;-5.203,.8817,2.7375;-4.7787,.9092,1.0122;-3.5563,1.3479,2.2341;-3.9456,-.7958,2.0883;-3.228,-.9931,1.2717;-4.8104,-1.4601,1.9028;-3.2834,-1.1908,3.4102;-2.3862,-.5645,3.5767;-2.9312,-2.235,3.3443;-4.2085,-1.0697,4.6318;-5.112,-1.6843,4.4688;-4.518,-.0208,4.7753;-3.5144,-1.559,5.8706;-1.8801,-1.0745,7.7416;-1.309,-1.8694,7.2337;-2.2048,-1.5355,8.6933;-.985,.1317,8.0372;-1.5807,.8675,8.6098;-.7178,.6382,7.0894;.2967,-.2088,8.8142;.1008,-1.0736,9.4769;.5505,.6325,9.4832;1.5277,-.4969,7.9462;2.3847,-.6931,8.6162;1.7868,.4203,7.3837;1.3885,-1.6588,6.9641;2.3448,-1.8514,6.4477;1.0912,-2.5891,7.4804;.6328,-1.4503,6.187;-3.4339,-2.8376,6.0404;-3.7528,-2.9925,7.1179;-3.0644,-.6998,6.874;-3.2163,.3692,6.6945;-5.2729,1.726,7.9011;-4.2471,2.1148,8.0308;-5.961,2.5885,7.8937;-5.3306,1.2511,6.9062;-5.6419,.7516,9.0175;-5.6865,1.3023,9.9737;-6.6649,.3689,8.8434;-4.6942,-.4343,9.2043;-5.0242,-1.027,10.0761;-3.6732,-.0934,9.4482;-4.6708,-1.423,8.0491;-4.2851,-2.6151,8.2645;-5.4936,-1.2669,7.3139;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257939880174</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">0.000226491027 0.000056950108 0.025344158980 0.008418186053</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001986833679 0.001324555786</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.102482767 0.000027881 0.000054495 0.000063683 0.000172016 0.000275882 0.000446874 0.001019639 0.001051677 0.001243215 0.001560845 0.002025771 0.002880344 0.003298346 0.003824520 0.004447663 0.004933454 0.006299348 0.006463845 0.007588727 0.007843304 0.011370904 0.012713988 0.013749508 0.015346902 0.016966151 0.017738257 0.024103757 0.025127791 0.030847152 0.032806165 0.032947141 0.034556755 0.035978891 0.041030481 0.042762444 0.045261050 0.045680473 0.046863187 0.049681478 0.051580168 0.052078672 0.052258410 0.053291487 0.055058820 0.055476156 0.057071432 0.059174402 0.062274670 0.063777147 0.069037630 0.069863504 0.070452469 0.073665915 0.074898174 0.076362824 0.078300455 0.079870775 0.082701465 0.088462578 0.090321747 0.092852856 0.098688123 0.101950283 0.104137650 0.108948484 0.109797372 0.112225842 0.113785547 0.115360835 0.119320225 0.129596818 0.134094396 0.136172274 0.138116466 0.142200901 0.147531445 0.151682935 0.164987745 0.166747151 0.169979785 0.175822893 0.178268397 0.179417584 0.196749146 0.200113097 0.205824231 0.216052499 0.221655175 0.230099863 0.251722086 0.280587340 0.298285457 0.314364450 0.354666611 0.377226397 0.399168903 0.421788739 0.468776951 0.519850816 0.524833308 0.585162197 0.612081720 0.621894698 0.629932413 0.702758317 0.745774262 0.746511257 0.757319296 0.765578770 0.779901025 0.783874824 0.787307347 0.793924356 0.794568214 0.798833091 0.804329638 0.828683347 0.829226191 0.833228654 0.841264226 0.847043925 0.852777369 0.876422096 0.887656640 0.892844049 0.896702751 0.906860323 0.916673752 0.918716795 0.931828435 0.938120311 1.070781440 1.128939458 1.294245142</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.40726211" y3="0.65720788" z3="2.0076978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.20835684" y3="0.88358043" z3="2.73293484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.79627695" y3="0.90149567" z3="1.0045322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.56314372" y3="1.33963856" z3="2.21582635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.96380299" y3="-0.80280682" z3="2.08227918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.25330532" y3="-1.0073772" z3="1.26136341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.83319867" y3="-1.46362666" z3="1.90631131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.29376484" y3="-1.19516876" z3="3.40106766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.3914409" y3="-0.57375607" z3="3.55740503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.94885318" y3="-2.2418862" z3="3.33797493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20874822" y3="-1.06196722" z3="4.62896045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.11847464" y3="-1.66977947" z3="4.47415742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.50900382" y3="-0.01014394" z3="4.77109819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51104216" y3="-1.55365353" z3="5.86475565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98414153" y3="0.13067513" z3="8.04365043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.71248513" y3="0.64288557" z3="7.10007536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29385" y3="-0.21241088" z3="8.82574334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.09514352" y3="-1.08049579" z3="9.48326114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53024016" y3="-0.49522131" z3="7.96362118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.3833708" y3="-0.69378735" z3="8.63786668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.79191672" y3="0.42484936" z3="7.40709254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.39819363" y3="-1.65258878" z3="6.97537467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.3580501" y3="-1.84243776" z3="6.46448047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.09784257" y3="-2.58540581" z3="7.48538995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.64764879" y3="-1.440866" z3="6.19409355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.42992947" y3="-2.83246856" z3="6.03104277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.74999194" y3="-2.99039679" z3="7.10828432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.0604787" y3="-0.69727407" z3="6.8706125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.21127128" y3="0.3723916" z3="6.69355731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.26452951" y3="1.72847387" z3="7.90400751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.23792479" y3="2.11444797" z3="8.03578572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.9507454" y3="2.5925282" z3="7.8989108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.32261145" y3="1.25679542" z3="6.90760977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.63660464" y3="0.75124232" z3="9.01691715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.68141217" y3="1.2988904" z3="9.97482069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.66006089" y3="0.37082858" z3="8.84040937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.69110464" y3="-0.43689521" z3="9.20102094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02375353" y3="-1.03228448" z3="10.06997357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.67016512" y3="-0.09855228" z3="9.44820306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.66697814" y3="-1.4215985" z3="8.04236261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.2828503" y3="-2.61495089" z3="8.25529438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48970536" y3="-1.26299307" z3="7.30765643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4073,.6572,2.0077;-5.2084,.8836,2.7329;-4.7963,.9015,1.0045;-3.5631,1.3396,2.2158;-3.9638,-.8028,2.0823;-3.2533,-1.0074,1.2614;-4.8332,-1.4636,1.9063;-3.2938,-1.1952,3.4011;-2.3914,-.5738,3.5574;-2.9489,-2.2419,3.338;-4.2087,-1.062,4.629;-5.1185,-1.6698,4.4742;-4.509,-.0101,4.7711;-3.511,-1.5537,5.8648;-1.8762,-1.0752,7.7367;-1.3023,-1.8646,7.2236;-2.2015,-1.5447,8.684;-.9841,.1307,8.0437;-1.5835,.8627,8.6173;-.7125,.6429,7.1001;.2939,-.2124,8.8257;.0951,-1.0805,9.4833;.5431,.6259,9.5002;1.5302,-.4952,7.9636;2.3834,-.6938,8.6379;1.7919,.4248,7.4071;1.3982,-1.6526,6.9754;2.3581,-1.8424,6.4645;1.0978,-2.5854,7.4854;.6476,-1.4409,6.1941;-3.4299,-2.8325,6.031;-3.75,-2.9904,7.1083;-3.0605,-.6973,6.8706;-3.2113,.3724,6.6936;-5.2645,1.7285,7.904;-4.2379,2.1144,8.0358;-5.9507,2.5925,7.8989;-5.3226,1.2568,6.9076;-5.6366,.7512,9.0169;-5.6814,1.2989,9.9748;-6.6601,.3708,8.8404;-4.6911,-.4369,9.201;-5.0238,-1.0323,10.07;-3.6702,-.0986,9.4482;-4.667,-1.4216,8.0424;-4.2829,-2.615,8.2553;-5.4897,-1.263,7.3077;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257953556654</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">0.000268976227 0.000052532587 0.026345161079 0.008427920724</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001673010304 0.001115340203</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.102484563 0.000031584 0.000054878 0.000065808 0.000171914 0.000275679 0.000446654 0.001019518 0.001051677 0.001243275 0.001561957 0.002027674 0.002880419 0.003299430 0.003824654 0.004447701 0.004934244 0.006299290 0.006464390 0.007588899 0.007843706 0.011372481 0.012713915 0.013749549 0.015346895 0.016966942 0.017738105 0.024108914 0.025129338 0.030847243 0.032806154 0.032947078 0.034556803 0.035978983 0.041030499 0.042762856 0.045261086 0.045680541 0.046863144 0.049682724 0.051580221 0.052078677 0.052258337 0.053291332 0.055058818 0.055476005 0.057071474 0.059174192 0.062275736 0.063777386 0.069037173 0.069862745 0.070452365 0.073665869 0.074898087 0.076362532 0.078300349 0.079870713 0.082701257 0.088462801 0.090321728 0.092852825 0.098688150 0.101950394 0.104137678 0.108948130 0.109798660 0.112225837 0.113785398 0.115360827 0.119322100 0.129597149 0.134094459 0.136172230 0.138116658 0.142203960 0.147531430 0.151682793 0.164987659 0.166747395 0.169979786 0.175822480 0.178268273 0.179417622 0.196748907 0.200113325 0.205824222 0.216055459 0.221653980 0.230095823 0.251721945 0.280588319 0.298285557 0.314364660 0.354666837 0.377226483 0.399169056 0.421789221 0.468776862 0.519852065 0.524833355 0.585162588 0.612082075 0.621894784 0.629932456 0.702758393 0.745774520 0.746511833 0.757319351 0.765578919 0.779901180 0.783874795 0.787307350 0.793924399 0.794569442 0.798833103 0.804329703 0.828683613 0.829226302 0.833228570 0.841264174 0.847043949 0.852777492 0.876422436 0.887657182 0.892844105 0.896703592 0.906860299 0.916673724 0.918716704 0.931828749 0.938121741 1.070781929 1.128941012 1.294245068</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.41808226" y3="0.6525481" z3="1.99826117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.21212688" y3="0.88684748" z3="2.7288122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.81369233" y3="0.89435823" z3="0.99705256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.56845017" y3="1.33115823" z3="2.19651843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.98238274" y3="-0.80965768" z3="2.07620183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.27965048" y3="-1.02226024" z3="1.25058922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.85703734" y3="-1.46621328" z3="1.91026542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.30427907" y3="-1.19982834" z3="3.39152583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.39636046" y3="-0.58396644" z3="3.53729611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.96730944" y3="-2.24928332" z3="3.33115887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20844613" y3="-1.0538889" z3="4.6259008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.12480914" y3="-1.65407624" z3="4.47975191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.4985438" y3="0.00096721" z3="4.76660151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.5069368" y3="-1.54813309" z3="5.85867015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.87269019" y3="-1.0755351" z3="7.73306156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.29623789" y3="-1.86129068" z3="7.21700158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.19997721" y3="-1.55083416" z3="8.67686936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.9834061" y3="0.12970789" z3="8.04930827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.5864387" y3="0.85889798" z3="8.62259566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.70742598" y3="0.6458295" z3="7.10923079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29070629" y3="-0.21511335" z3="8.83695227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.08938174" y3="-1.08611796" z3="9.48976648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.5350793" y3="0.62069994" z3="9.51629506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53230029" y3="-0.49294593" z3="7.98077372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.3818283" y3="-0.692971" z3="8.65909742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.79588858" y3="0.4295711" z3="7.42928712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.40739298" y3="-1.64672004" z3="6.98747604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.37048906" y3="-1.83377292" z3="6.48170462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.10489166" y3="-2.58167608" z3="7.49217676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.66142785" y3="-1.43279724" z3="6.20248611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.42569013" y3="-2.82744533" z3="6.02188366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.74829929" y3="-2.98771373" z3="7.09891839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.05531629" y3="-0.69435182" z3="6.86602514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.20598845" y3="0.37583685" z3="6.69240983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.25606829" y3="1.73071832" z3="7.90763486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.22882312" y3="2.11429404" z3="8.04131122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.94066515" y3="2.59605895" z3="7.90559223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.31466907" y3="1.26299621" z3="6.90940424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.63051202" y3="0.74999297" z3="9.01667524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.67503157" y3="1.29419106" z3="9.97655779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.65450821" y3="0.37202512" z3="8.83807042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.68732235" y3="-0.44055061" z3="9.19726008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02166167" y3="-1.03812998" z3="10.06404319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.66582093" y3="-0.105213" z3="9.44619318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.66445303" y3="-1.4214927" z3="8.0355538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.28141248" y3="-2.61584644" z3="8.24448637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48634496" y3="-1.25953631" z3="7.30064335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4181,.6525,1.9983;-5.2121,.8868,2.7288;-4.8137,.8944,.9971;-3.5685,1.3312,2.1965;-3.9824,-.8097,2.0762;-3.2797,-1.0223,1.2506;-4.857,-1.4662,1.9103;-3.3043,-1.1998,3.3915;-2.3964,-.584,3.5373;-2.9673,-2.2493,3.3312;-4.2084,-1.0539,4.6259;-5.1248,-1.6541,4.4798;-4.4985,.001,4.7666;-3.5069,-1.5481,5.8587;-1.8727,-1.0755,7.7331;-1.2962,-1.8613,7.217;-2.2,-1.5508,8.6769;-.9834,.1297,8.0493;-1.5864,.8589,8.6226;-.7074,.6458,7.1092;.2907,-.2151,8.837;.0894,-1.0861,9.4898;.5351,.6207,9.5163;1.5323,-.4929,7.9808;2.3818,-.693,8.6591;1.7959,.4296,7.4293;1.4074,-1.6467,6.9875;2.3705,-1.8338,6.4817;1.1049,-2.5817,7.4922;.6614,-1.4328,6.2025;-3.4257,-2.8274,6.0219;-3.7483,-2.9877,7.0989;-3.0553,-.6944,6.866;-3.206,.3758,6.6924;-5.2561,1.7307,7.9076;-4.2288,2.1143,8.0413;-5.9407,2.5961,7.9056;-5.3147,1.263,6.9094;-5.6305,.75,9.0167;-5.675,1.2942,9.9766;-6.6545,.372,8.8381;-4.6873,-.4406,9.1973;-5.0217,-1.0381,10.064;-3.6658,-.1052,9.4462;-4.6645,-1.4215,8.0356;-4.2814,-2.6158,8.2445;-5.4863,-1.2595,7.3006;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257965855895</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">0.000236737729 0.000056738102 0.024420619651 0.008428546957</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001900837701 0.001267225134</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.102485067 0.000030035 0.000054798 0.000068592 0.000172282 0.000275944 0.000447571 0.001019586 0.001051676 0.001243504 0.001563598 0.002029607 0.002880421 0.003299803 0.003825157 0.004447721 0.004934806 0.006299355 0.006465183 0.007588889 0.007844338 0.011372749 0.012713988 0.013749531 0.015346923 0.016967014 0.017738024 0.024111473 0.025129805 0.030847267 0.032806131 0.032947090 0.034556826 0.035978971 0.041030540 0.042763293 0.045261111 0.045680582 0.046863096 0.049683138 0.051580273 0.052078655 0.052258329 0.053290941 0.055058708 0.055475693 0.057071158 0.059174041 0.062275449 0.063777437 0.069036814 0.069861823 0.070452326 0.073666056 0.074898131 0.076362154 0.078300232 0.079870698 0.082701189 0.088462909 0.090321744 0.092852773 0.098688165 0.101950467 0.104137637 0.108947599 0.109799470 0.112225831 0.113785236 0.115360800 0.119323433 0.129597160 0.134094439 0.136172281 0.138116586 0.142204854 0.147531708 0.151682698 0.164987564 0.166747484 0.169979687 0.175822412 0.178268289 0.179417533 0.196748722 0.200113755 0.205824089 0.216053988 0.221655430 0.230091037 0.251722452 0.280587920 0.298285601 0.314364872 0.354666896 0.377226763 0.399169158 0.421789324 0.468776772 0.519851945 0.524833357 0.585163091 0.612082113 0.621894768 0.629932808 0.702758392 0.745774602 0.746511888 0.757319365 0.765578915 0.779901075 0.783874768 0.787307375 0.793924393 0.794570616 0.798833172 0.804329709 0.828683693 0.829226311 0.833228420 0.841264071 0.847043935 0.852777524 0.876422562 0.887657220 0.892844062 0.896703480 0.906860396 0.916673849 0.918716572 0.931829675 0.938121760 1.070782391 1.128941669 1.294245310</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.42896735" y3="0.64759676" z3="1.98873447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.21697148" y3="0.88883227" z3="2.72339244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.82994153" y3="0.88714036" z3="0.98915954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.57485242" y3="1.3228125" z3="2.17852252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.99998054" y3="-0.81635275" z3="2.07018599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.3040711" y3="-1.03609022" z3="1.24080336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.87895669" y3="-1.46915363" z3="1.91311921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.31493539" y3="-1.20433177" z3="3.38251863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.40230784" y3="-0.59347679" z3="3.51883662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.98501493" y3="-2.2561209" z3="3.32502141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20942388" y3="-1.04689345" z3="4.62228892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.13145254" y3="-1.64020123" z3="4.48385014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.4904656" y3="0.01053965" z3="4.76142268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50479741" y3="-1.54352776" z3="5.85237829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.86879007" y3="-1.07660299" z3="7.72676005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.28915421" y3="-1.85627472" z3="7.20503436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.19667633" y3="-1.56119719" z3="8.66570437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98344674" y3="0.12850928" z3="8.05515814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59084288" y3="0.85326526" z3="8.62951354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.70305719" y3="0.65085893" z3="7.11968195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.286741" y3="-0.21839911" z3="8.84830887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.08278263" y3="-1.09273073" z3="9.49589769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.52596143" y3="0.61458325" z3="9.53302424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53394481" y3="-0.49050191" z3="7.99843373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.37959244" y3="-0.69205408" z3="8.68119612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.79950625" y3="0.43482376" z3="7.45253229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.41709992" y3="-1.64030626" z3="6.99947725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.38388581" y3="-1.82421962" z3="6.49955382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.11209751" y3="-2.57769467" z3="7.49825641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.67631612" y3="-1.42392654" z3="6.2102097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.42384082" y3="-2.82311886" z3="6.01260234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.74686948" y3="-2.98576361" z3="7.08962613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.05147424" y3="-0.69222505" z3="6.86132659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.20099435" y3="0.37848652" z3="6.68996429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.24688125" y3="1.73332212" z3="7.91126517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.2187658" y3="2.114073" z3="8.04641603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.92950545" y3="2.60023581" z3="7.91187955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.30631401" y3="1.26893585" z3="6.91154979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.62382639" y3="0.74983584" z3="9.01699143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.66778456" y3="1.29103762" z3="9.97857878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.64847993" y3="0.37445804" z3="8.83668042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.6831003" y3="-0.44311468" z3="9.19433349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.01946893" y3="-1.04297441" z3="10.05878543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.66119957" y3="-0.11071331" z3="9.4454327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.66085734" y3="-1.42038037" z3="8.02960245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.27908605" y3="-2.61578338" z3="8.2358141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48285735" y3="-1.25587955" z3="7.29552642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.429,.6476,1.9887;-5.217,.8888,2.7234;-4.8299,.8871,.9892;-3.5749,1.3228,2.1785;-4,-.8164,2.0702;-3.3041,-1.0361,1.2408;-4.879,-1.4692,1.9131;-3.3149,-1.2043,3.3825;-2.4023,-.5935,3.5188;-2.985,-2.2561,3.325;-4.2094,-1.0469,4.6223;-5.1315,-1.6402,4.4839;-4.4905,.0105,4.7614;-3.5048,-1.5435,5.8524;-1.8688,-1.0766,7.7268;-1.2892,-1.8563,7.205;-2.1967,-1.5612,8.6657;-.9834,.1285,8.0552;-1.5908,.8533,8.6295;-.7031,.6509,7.1197;.2867,-.2184,8.8483;.0828,-1.0927,9.4959;.526,.6146,9.533;1.5339,-.4905,7.9984;2.3796,-.6921,8.6812;1.7995,.4348,7.4525;1.4171,-1.6403,6.9995;2.3839,-1.8242,6.4996;1.1121,-2.5777,7.4983;.6763,-1.4239,6.2102;-3.4238,-2.8231,6.0126;-3.7469,-2.9858,7.0896;-3.0515,-.6922,6.8613;-3.201,.3785,6.69;-5.2469,1.7333,7.9113;-4.2188,2.1141,8.0464;-5.9295,2.6002,7.9119;-5.3063,1.2689,6.9115;-5.6238,.7498,9.017;-5.6678,1.291,9.9786;-6.6485,.3745,8.8367;-4.6831,-.4431,9.1943;-5.0195,-1.043,10.0588;-3.6612,-.1107,9.4454;-4.6609,-1.4204,8.0296;-4.2791,-2.6158,8.2358;-5.4829,-1.2559,7.2955;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257976898749</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">0.000204365641 0.000046329487 0.028163015862 0.008418710745</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002201935700 0.001467957133</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.102485124 0.000006105 0.000054698 0.000095074 0.000172204 0.000275812 0.000449310 0.001019590 0.001051817 0.001243783 0.001565955 0.002032120 0.002880435 0.003300194 0.003825277 0.004447713 0.004935423 0.006299349 0.006465312 0.007588861 0.007844600 0.011372875 0.012713810 0.013749540 0.015346936 0.016966830 0.017737895 0.024113372 0.025130178 0.030847258 0.032806105 0.032947022 0.034556817 0.035978996 0.041030522 0.042763504 0.045261112 0.045680632 0.046863026 0.049683439 0.051580246 0.052078640 0.052258247 0.053290570 0.055058630 0.055475281 0.057070976 0.059173712 0.062276415 0.063777700 0.069036299 0.069860578 0.070452349 0.073665924 0.074898083 0.076361728 0.078300056 0.079870601 0.082701012 0.088462949 0.090321747 0.092852707 0.098688178 0.101950476 0.104137657 0.108947054 0.109799933 0.112225796 0.113784985 0.115360781 0.119323905 0.129597184 0.134094450 0.136172174 0.138116534 0.142205653 0.147531628 0.151682385 0.164987479 0.166747511 0.169979556 0.175821791 0.178268202 0.179417357 0.196748628 0.200113802 0.205823977 0.216053227 0.221653894 0.230086367 0.251722116 0.280587500 0.298285703 0.314364408 0.354667017 0.377226680 0.399169184 0.421789344 0.468776732 0.519852393 0.524833361 0.585163150 0.612082525 0.621894965 0.629932790 0.702758656 0.745774905 0.746511918 0.757319407 0.765578961 0.779901588 0.783874707 0.787307356 0.793924394 0.794570159 0.798833161 0.804329641 0.828683406 0.829226289 0.833228294 0.841263983 0.847043936 0.852777471 0.876422266 0.887657922 0.892844052 0.896704230 0.906860353 0.916673811 0.918716630 0.931829460 0.938122896 1.070782589 1.128943991 1.294245422</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.43601405" y3="0.64394089" z3="1.97868017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.21508776" y3="0.89629432" z3="2.71970733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.84451097" y3="0.88114333" z3="0.98148163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.5740081" y3="1.31299441" z3="2.15649151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.01895675" y3="-0.82343946" z3="2.06425424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.33223411" y3="-1.05392952" z3="1.22969627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.90524666" y3="-1.46955643" z3="1.91860448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.3257425" y3="-1.21015758" z3="3.37274078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.40616205" y3="-0.60677876" z3="3.49756069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.00603939" y3="-2.26539791" z3="3.31829872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20822546" y3="-1.03755004" z3="4.61941714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.13787814" y3="-1.62182514" z3="4.49066702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.47737306" y3="0.02336404" z3="4.75646419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50011528" y3="-1.53705288" z3="5.84651421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.8655222" y3="-1.07587098" z3="7.72392569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.28371479" y3="-1.85238024" z3="7.20000961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.19485774" y3="-1.56503826" z3="8.65979889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98263561" y3="0.12858528" z3="8.05968359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59322694" y3="0.85126308" z3="8.63308317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.69857077" y3="0.65364552" z3="7.12711569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28408058" y3="-0.21938012" z3="8.85783282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.0779114" y3="-1.09557463" z3="9.50201534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.51905418" y3="0.61190612" z3="9.54587373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53567452" y3="-0.48802386" z3="8.01354876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.37822843" y3="-0.68993127" z3="8.69991712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.80254853" y3="0.43872502" z3="7.47096781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.42523289" y3="-1.63582902" z3="7.01185782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.39466661" y3="-1.81777653" z3="6.51653729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.11880431" y3="-2.57441673" z3="7.50717713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.6882633" y3="-1.41864285" z3="6.21940991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.41852645" y3="-2.81708182" z3="6.00294617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.74393818" y3="-2.98282052" z3="7.07975217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.04688389" y3="-0.6888135" z3="6.85775951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.1965652" y3="0.38241088" z3="6.68999443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.24001409" y3="1.73453335" z3="7.91641293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.21146236" y3="2.11326255" z3="8.05380929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.92136171" y3="2.60241837" z3="7.92020316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.299516" y3="1.2743992" z3="6.91472331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.61916573" y3="0.74703738" z3="9.01783413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.66326425" y3="1.28438887" z3="9.98158929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.64413561" y3="0.37374315" z3="8.83508821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.68024975" y3="-0.44788753" z3="9.19136013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.01830584" y3="-1.05061508" z3="10.05316497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.65812611" y3="-0.11803902" z3="9.44479707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.65807496" y3="-1.42070005" z3="8.02298687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.27690812" y3="-2.61711253" z3="8.22490204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47932822" y3="-1.2530962" z3="7.28869542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.436,.6439,1.9787;-5.2151,.8963,2.7197;-4.8445,.8811,.9815;-3.574,1.313,2.1565;-4.019,-.8234,2.0643;-3.3322,-1.0539,1.2297;-4.9052,-1.4696,1.9186;-3.3257,-1.2102,3.3727;-2.4062,-.6068,3.4976;-3.006,-2.2654,3.3183;-4.2082,-1.0376,4.6194;-5.1379,-1.6218,4.4907;-4.4774,.0234,4.7565;-3.5001,-1.5371,5.8465;-1.8655,-1.0759,7.7239;-1.2837,-1.8524,7.2;-2.1949,-1.565,8.6598;-.9826,.1286,8.0597;-1.5932,.8513,8.6331;-.6986,.6536,7.1271;.2841,-.2194,8.8578;.0779,-1.0956,9.502;.5191,.6119,9.5459;1.5357,-.488,8.0135;2.3782,-.6899,8.6999;1.8025,.4387,7.471;1.4252,-1.6358,7.0119;2.3947,-1.8178,6.5165;1.1188,-2.5744,7.5072;.6883,-1.4186,6.2194;-3.4185,-2.8171,6.0029;-3.7439,-2.9828,7.0798;-3.0469,-.6888,6.8578;-3.1966,.3824,6.69;-5.24,1.7345,7.9164;-4.2115,2.1133,8.0538;-5.9214,2.6024,7.9202;-5.2995,1.2744,6.9147;-5.6192,.747,9.0178;-5.6633,1.2844,9.9816;-6.6441,.3737,8.8351;-4.6802,-.4479,9.1914;-5.0183,-1.0506,10.0532;-3.6581,-.118,9.4448;-4.6581,-1.4207,8.023;-4.2769,-2.6171,8.2249;-5.4793,-1.2531,7.2887;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257985970947</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">0.000572111697 0.000125617787 0.025415053770 0.008420840522</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">-0.102484992 -0.000070719 0.000055212 0.000162309 0.000184281 0.000278592 0.000460491 0.001019698 0.001054563 0.001244413 0.001573082 0.002037715 0.002880993 0.003300406 0.003825280 0.004447727 0.004936106 0.006299261 0.006465301 0.007588855 0.007844773 0.011372835 0.012713713 0.013749493 0.015346963 0.016966596 0.017737772 0.024114404 0.025130421 0.030847254 0.032806084 0.032947071 0.034556836 0.035978978 0.041030494 0.042763507 0.045261111 0.045680708 0.046863016 0.049683300 0.051580213 0.052078619 0.052258198 0.053290131 0.055058522 0.055474887 0.057070585 0.059173382 0.062278426 0.063777639 0.069035964 0.069862036 0.070452673 0.073666265 0.074898417 0.076361094 0.078300125 0.079871335 0.082701166 0.088462932 0.090321775 0.092852650 0.098688257 0.101950427 0.104137715 0.108946715 0.109800299 0.112225980 0.113784795 0.115360751 0.119324344 0.129597168 0.134094522 0.136172317 0.138116498 0.142205402 0.147532369 0.151683690 0.164987538 0.166747512 0.169979961 0.175822785 0.178268309 0.179417238 0.196749846 0.200114341 0.205823704 0.216061888 0.221661870 0.230107514 0.251724540 0.280589782 0.298285735 0.314368280 0.354667809 0.377227301 0.399169462 0.421789602 0.468777219 0.519852281 0.524833642 0.585165582 0.612082846 0.621895050 0.629933227 0.702759520 0.745775523 0.746512623 0.757319410 0.765579096 0.779902008 0.783874680 0.787307395 0.793924450 0.794582875 0.798833319 0.804329643 0.828686293 0.829226282 0.833228776 0.841263994 0.847043942 0.852777450 0.876428455 0.887658329 0.892844023 0.896704117 0.906860828 0.916674039 0.918717770 0.931836132 0.938122837 1.070782590 1.128944864 1.294248013</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.45189172" y3="0.63741124" z3="1.97006866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.22953833" y3="0.88970094" z3="2.71089461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.86186978" y3="0.87278192" z3="0.97333724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.59141897" y3="1.30720004" z3="2.14547407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.03305454" y3="-0.82862384" z3="2.05850195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.34965104" y3="-1.06020821" z3="1.22278127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.91844505" y3="-1.47541617" z3="1.91761778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.33488374" y3="-1.21180389" z3="3.36523956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.41460314" y3="-0.60971941" z3="3.48380228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.0170209" y3="-2.26723662" z3="3.313663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.21073549" y3="-1.03379221" z3="4.61459036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.14258079" y3="-1.61433511" z3="4.49060812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.47539638" y3="0.02792855" z3="4.75053801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49988799" y3="-1.53460729" z3="5.83962785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.86184123" y3="-1.0780751" z3="7.71522732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.27625557" y3="-1.84751037" z3="7.18474745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.19180727" y3="-1.57796011" z3="8.64564357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98350539" y3="0.12642588" z3="8.06492655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59913092" y3="0.84402103" z3="8.63955814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.69428161" y3="0.65866435" z3="7.13755208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.27865029" y3="-0.22389384" z3="8.86953816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.06926627" y3="-1.10389498" z3="9.50784747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.50779208" y3="0.60424539" z3="9.56374148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.5367244" y3="-0.4861647" z3="8.03254864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.37466841" y3="-0.69002105" z3="8.72422824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.80625554" y3="0.44385108" z3="7.49638286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.43539224" y3="-1.62943784" z3="7.02419108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.40924571" y3="-1.80809686" z3="6.53597782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.12541487" y3="-2.57083384" z3="7.51259697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.70483206" y3="-1.40913965" z3="6.22635645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.41928548" y3="-2.81483026" z3="5.99467119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.74440371" y3="-2.98151036" z3="7.0718533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.04337975" y3="-0.6876542" z3="6.85090344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.19146389" y3="0.38396021" z3="6.68435434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.22855883" y3="1.73885845" z3="7.91971068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.19871553" y3="2.11394946" z3="8.05760437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.90727241" y3="2.60885398" z3="7.92662087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.29011482" y3="1.28193805" z3="6.91671875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.61002606" y3="0.74916677" z3="9.01828311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.65244458" y3="1.2838175" z3="9.9835985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.63608212" y3="0.37914425" z3="8.83476786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.67425075" y3="-0.44879496" z3="9.18815731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.01377814" y3="-1.05286567" z3="10.04841474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.6510959" y3="-0.12263124" z3="9.44227602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.6549683" y3="-1.41886991" z3="8.01763859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.27548701" y3="-2.61615345" z3="8.21730436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47659878" y3="-1.24850069" z3="7.28466536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4519,.6374,1.9701;-5.2295,.8897,2.7109;-4.8619,.8728,.9733;-3.5914,1.3072,2.1455;-4.0331,-.8286,2.0585;-3.3497,-1.0602,1.2228;-4.9184,-1.4754,1.9176;-3.3349,-1.2118,3.3652;-2.4146,-.6097,3.4838;-3.017,-2.2672,3.3137;-4.2107,-1.0338,4.6146;-5.1426,-1.6143,4.4906;-4.4754,.0279,4.7505;-3.4999,-1.5346,5.8396;-1.8618,-1.0781,7.7152;-1.2763,-1.8475,7.1847;-2.1918,-1.578,8.6456;-.9835,.1264,8.0649;-1.5991,.844,8.6396;-.6943,.6587,7.1376;.2787,-.2239,8.8695;.0693,-1.1039,9.5078;.5078,.6042,9.5637;1.5367,-.4862,8.0325;2.3747,-.69,8.7242;1.8063,.4439,7.4964;1.4354,-1.6294,7.0242;2.4092,-1.8081,6.536;1.1254,-2.5708,7.5126;.7048,-1.4091,6.2264;-3.4193,-2.8148,5.9947;-3.7444,-2.9815,7.0719;-3.0434,-.6877,6.8509;-3.1915,.384,6.6844;-5.2286,1.7389,7.9197;-4.1987,2.1139,8.0576;-5.9073,2.6089,7.9266;-5.2901,1.2819,6.9167;-5.61,.7492,9.0183;-5.6524,1.2838,9.9836;-6.6361,.3791,8.8348;-4.6743,-.4488,9.1882;-5.0138,-1.0529,10.0484;-3.6511,-.1226,9.4423;-4.655,-1.4189,8.0176;-4.2755,-2.6162,8.2173;-5.4766,-1.2485,7.2847;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257991984674</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">0.001185315552 0.000188932557 0.029954253995 0.008414771392</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">-0.102485143 -0.000249025 0.000056658 0.000165825 0.000261362 0.000337028 0.000516348 0.001020440 0.001097019 0.001244280 0.001593683 0.002066728 0.002890940 0.003300829 0.003826465 0.004447727 0.004939091 0.006299182 0.006466261 0.007589180 0.007845602 0.011372813 0.012713538 0.013749439 0.015346961 0.016966579 0.017737678 0.024115876 0.025131039 0.030847340 0.032806083 0.032947097 0.034556902 0.035978994 0.041030591 0.042763426 0.045261103 0.045680728 0.046863349 0.049683303 0.051580183 0.052078656 0.052258119 0.053289962 0.055058517 0.055474424 0.057070594 0.059173040 0.062291572 0.063777642 0.069035742 0.069880876 0.070454201 0.073667980 0.074900531 0.076360760 0.078301587 0.079875100 0.082701536 0.088463277 0.090321771 0.092852575 0.098688782 0.101950374 0.104138031 0.108947437 0.109800706 0.112228167 0.113784465 0.115360743 0.119324427 0.129597939 0.134095942 0.136172420 0.138117088 0.142206607 0.147536537 0.151691667 0.164989197 0.166748009 0.169982238 0.175825574 0.178268192 0.179416969 0.196754803 0.200117733 0.205823539 0.216113838 0.221690919 0.230308196 0.251738197 0.280604794 0.298287032 0.314382915 0.354679702 0.377229722 0.399170470 0.421793119 0.468785064 0.519852310 0.524834270 0.585173353 0.612085292 0.621896151 0.629933221 0.702764264 0.745779341 0.746515600 0.757319443 0.765579240 0.779910975 0.783875876 0.787307362 0.793924630 0.794643009 0.798833405 0.804330173 0.828698650 0.829226989 0.833235574 0.841264832 0.847043998 0.852777347 0.876476119 0.887662633 0.892843949 0.896704181 0.906862395 0.916674757 0.918724043 0.931861232 0.938123134 1.070784149 1.128946946 1.294256319</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.45417614" y3="0.63635728" z3="1.96157084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.2180149" y3="0.90484439" z3="2.714289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.87745464" y3="0.86813257" z3="0.9688495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.58097382" y3="1.29789437" z3="2.11797485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.05195521" y3="-0.83515945" z3="2.05366242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.37960529" y3="-1.0807896" z3="1.21092671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.94791394" y3="-1.47285068" z3="1.92643096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.34476381" y3="-1.21840723" z3="3.35577066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.41657235" y3="-0.62433841" z3="3.46291472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.03782777" y3="-2.27779085" z3="3.30599369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20891483" y3="-1.02552746" z3="4.61247547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.14878599" y3="-1.59704196" z3="4.49790663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.46160506" y3="0.0398378" z3="4.74695824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49526797" y3="-1.5295954" z3="5.83463881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.85907491" y3="-1.0782183" z3="7.71350443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.27086413" y3="-1.84420004" z3="7.18126022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.19051374" y3="-1.58222459" z3="8.64072682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98422148" y3="0.1260341" z3="8.0701502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60329031" y3="0.84062477" z3="8.64461244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.69295979" y3="0.66155586" z3="7.14583734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.27546959" y3="-0.22443422" z3="8.87808153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.06551314" y3="-1.10620245" z3="9.51326844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.50045429" y3="0.60223262" z3="9.57491288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53683107" y3="-0.48248631" z3="8.04530959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.37269203" y3="-0.68578456" z3="8.73925277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.80581309" y3="0.4489118" z3="7.51196076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.44179632" y3="-1.62401856" z3="7.03500678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.41751968" y3="-1.80002886" z3="6.55015042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.13228566" y3="-2.56661325" z3="7.52052047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.71386342" y3="-1.40379196" z3="6.23529244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.41455666" y3="-2.8102315" z3="5.98602588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.74181805" y3="-2.97975117" z3="7.06274919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.03942929" y3="-0.685788" z3="6.84838944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.1874991" y3="0.38628115" z3="6.68485805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.22232518" y3="1.73871262" z3="7.92299846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.19219468" y3="2.1123834" z3="8.06206711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.90010454" y3="2.60930774" z3="7.93224351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.28416324" y3="1.28468948" z3="6.91872489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.60510391" y3="0.74639097" z3="9.0187382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.64699157" y3="1.27832008" z3="9.98556524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.63155028" y3="0.37820828" z3="8.83406083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.67099257" y3="-0.45322055" z3="9.18539419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.01173724" y3="-1.0594718" z3="10.04366247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.6475821" y3="-0.12925873" z3="9.44098008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.65204164" y3="-1.41961059" z3="8.0118323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.27361496" y3="-2.61800365" z3="8.20795752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47326124" y3="-1.24654187" z3="7.27889444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4542,.6364,1.9616;-5.218,.9048,2.7143;-4.8775,.8681,.9688;-3.581,1.2979,2.118;-4.052,-.8352,2.0537;-3.3796,-1.0808,1.2109;-4.9479,-1.4729,1.9264;-3.3448,-1.2184,3.3558;-2.4166,-.6243,3.4629;-3.0378,-2.2778,3.306;-4.2089,-1.0255,4.6125;-5.1488,-1.597,4.4979;-4.4616,.0398,4.747;-3.4953,-1.5296,5.8346;-1.8591,-1.0782,7.7135;-1.2709,-1.8442,7.1813;-2.1905,-1.5822,8.6407;-.9842,.126,8.0702;-1.6033,.8406,8.6446;-.693,.6616,7.1458;.2755,-.2244,8.8781;.0655,-1.1062,9.5133;.5005,.6022,9.5749;1.5368,-.4825,8.0453;2.3727,-.6858,8.7393;1.8058,.4489,7.512;1.4418,-1.624,7.035;2.4175,-1.8,6.5502;1.1323,-2.5666,7.5205;.7139,-1.4038,6.2353;-3.4146,-2.8102,5.986;-3.7418,-2.9798,7.0627;-3.0394,-.6858,6.8484;-3.1875,.3863,6.6849;-5.2223,1.7387,7.923;-4.1922,2.1124,8.0621;-5.9001,2.6093,7.9322;-5.2842,1.2847,6.9187;-5.6051,.7464,9.0187;-5.647,1.2783,9.9856;-6.6316,.3782,8.8341;-4.671,-.4532,9.1854;-5.0117,-1.0595,10.0437;-3.6476,-.1293,9.441;-4.652,-1.4196,8.0118;-4.2736,-2.618,8.208;-5.4733,-1.2465,7.2789;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257996588003</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">0.001470242551 0.000319821387 0.021682982439 0.008418196287</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">-0.102485347 -0.000349880 0.000057506 0.000165808 0.000262328 0.000368228 0.000551957 0.001020607 0.001237815 0.001274974 0.001629500 0.002148811 0.002932083 0.003301699 0.003837219 0.004447788 0.004941425 0.006299096 0.006472991 0.007589542 0.007845894 0.011372793 0.012713484 0.013749493 0.015346962 0.016966168 0.017737541 0.024116519 0.025131176 0.030847379 0.032806073 0.032946956 0.034557026 0.035979055 0.041030671 0.042764029 0.045261176 0.045680745 0.046863689 0.049683025 0.051580165 0.052078791 0.052258087 0.053290363 0.055058669 0.055474027 0.057070635 0.059173040 0.062299752 0.063777693 0.069035354 0.069917349 0.070455215 0.073671044 0.074904986 0.076359727 0.078305104 0.079883749 0.082703026 0.088465766 0.090321759 0.092852658 0.098689955 0.101950316 0.104138165 0.108947762 0.109800902 0.112232175 0.113784225 0.115360707 0.119324927 0.129601373 0.134100156 0.136173866 0.138118107 0.142211500 0.147546577 0.151713810 0.164993009 0.166748858 0.169990398 0.175825607 0.178268343 0.179417577 0.196757371 0.200131464 0.205823327 0.216321473 0.221806172 0.230640005 0.251814064 0.280658554 0.298288177 0.314438931 0.354742251 0.377236475 0.399171073 0.421822312 0.468806702 0.519857318 0.524835475 0.585215035 0.612088471 0.621897064 0.629933244 0.702764322 0.745784474 0.746536204 0.757319461 0.765579187 0.779917237 0.783896214 0.787307369 0.793925191 0.794828232 0.798833494 0.804330074 0.828710065 0.829227152 0.833238636 0.841264996 0.847044344 0.852777365 0.876622825 0.887666221 0.892843932 0.896705343 0.906867692 0.916678161 0.918728056 0.931930586 0.938123227 1.070784194 1.128947991 1.294261941</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.46669423" y3="0.62992631" z3="1.95285706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.23383036" y3="0.89730437" z3="2.69788584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.88199442" y3="0.86543107" z3="0.95912189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.59648212" y3="1.28834471" z3="2.11664872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.06767657" y3="-0.84141021" z3="2.04722241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.39921204" y3="-1.08949571" z3="1.20435364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.96411053" y3="-1.47626022" z3="1.92343463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.35681415" y3="-1.22450037" z3="3.34699632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.42384199" y3="-0.63756629" z3="3.44565336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.05873452" y3="-2.28636728" z3="3.30087325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.21054076" y3="-1.01846074" z3="4.60806248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.15594984" y3="-1.58190845" z3="4.50188822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.45297298" y3="0.04948587" z3="4.73963677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49337524" y3="-1.52447374" z3="5.82761371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.85525182" y3="-1.07844187" z3="7.70655832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.26364932" y3="-1.83849632" z3="7.16933437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18752403" y3="-1.59130863" z3="8.62896231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.9845945" y3="0.12567783" z3="8.07537609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60825719" y3="0.83551223" z3="8.65091511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.68903618" y3="0.6676338" z3="7.15580465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.27127337" y3="-0.22668138" z3="8.88876123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.05855548" y3="-1.11119047" z3="9.5195028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.49155721" y3="0.59760125" z3="9.59016459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53793634" y3="-0.48016657" z3="8.06236357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.36995599" y3="-0.68454958" z3="8.76093575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.80910878" y3="0.45343173" z3="7.53355828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.45057328" y3="-1.61868805" z3="7.04766936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.43017688" y3="-1.79268083" z3="6.56949235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.13765386" y3="-2.5630593" z3="7.52812463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.72842565" y3="-1.39634213" z3="6.24286487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.41250933" y3="-2.80538069" z3="5.97618296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.74023966" y3="-2.97716755" z3="7.05301483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.0352482" y3="-0.68288298" z3="6.84241187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.1826166" y3="0.38966469" z3="6.68156362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.21225123" y3="1.74191127" z3="7.92806915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.18109783" y3="2.11246828" z3="8.06845906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.88786546" y3="2.614236" z3="7.94094645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.27551773" y3="1.29202003" z3="6.92196981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.59723307" y3="0.74615354" z3="9.01999996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.63805449" y3="1.27446556" z3="9.9889014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.62447808" y3="0.38083404" z3="8.83378812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.66573543" y3="-0.45613849" z3="9.18234646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00797354" y3="-1.0647823" z3="10.03836518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.64158677" y3="-0.13551401" z3="9.4393862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64864812" y3="-1.418551" z3="8.00560471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.27120152" y3="-2.61789292" z3="8.19809686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46990102" y3="-1.24240725" z3="7.2736086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4667,.6299,1.9529;-5.2338,.8973,2.6979;-4.882,.8654,.9591;-3.5965,1.2883,2.1166;-4.0677,-.8414,2.0472;-3.3992,-1.0895,1.2044;-4.9641,-1.4763,1.9234;-3.3568,-1.2245,3.347;-2.4238,-.6376,3.4457;-3.0587,-2.2864,3.3009;-4.2105,-1.0185,4.6081;-5.1559,-1.5819,4.5019;-4.453,.0495,4.7396;-3.4934,-1.5245,5.8276;-1.8553,-1.0784,7.7066;-1.2636,-1.8385,7.1693;-2.1875,-1.5913,8.629;-.9846,.1257,8.0754;-1.6083,.8355,8.6509;-.689,.6676,7.1558;.2713,-.2267,8.8888;.0586,-1.1112,9.5195;.4916,.5976,9.5902;1.5379,-.4802,8.0624;2.37,-.6845,8.7609;1.8091,.4534,7.5336;1.4506,-1.6187,7.0477;2.4302,-1.7927,6.5695;1.1377,-2.5631,7.5281;.7284,-1.3963,6.2429;-3.4125,-2.8054,5.9762;-3.7402,-2.9772,7.053;-3.0352,-.6829,6.8424;-3.1826,.3897,6.6816;-5.2123,1.7419,7.9281;-4.1811,2.1125,8.0685;-5.8879,2.6142,7.9409;-5.2755,1.292,6.922;-5.5972,.7462,9.02;-5.6381,1.2745,9.9889;-6.6245,.3808,8.8338;-4.6657,-.4561,9.1823;-5.008,-1.0648,10.0384;-3.6416,-.1355,9.4394;-4.6486,-1.4186,8.0056;-4.2712,-2.6179,8.1981;-5.4699,-1.2424,7.2736;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258002455213</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">0.001344142345 0.000324171356 0.036755812032 0.008420006665</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">-0.102485496 -0.000515892 0.000058159 0.000170923 0.000263639 0.000368269 0.000558101 0.001027956 0.001241369 0.001524538 0.001690415 0.002307523 0.003006105 0.003320540 0.003878215 0.004447947 0.004941215 0.006299339 0.006488162 0.007590012 0.007845881 0.011372805 0.012713310 0.013749867 0.015346957 0.016966707 0.017738135 0.024116320 0.025131069 0.030847377 0.032806146 0.032951351 0.034557269 0.035979043 0.041030530 0.042764238 0.045261433 0.045680687 0.046864051 0.049683051 0.051580246 0.052078840 0.052258019 0.053292262 0.055058775 0.055473265 0.057070331 0.059172852 0.062302461 0.063777726 0.069034615 0.069919665 0.070455395 0.073671146 0.074905574 0.076362105 0.078306525 0.079889372 0.082703736 0.088472519 0.090321750 0.092852589 0.098690100 0.101950249 0.104139056 0.108947267 0.109800910 0.112232749 0.113783834 0.115361060 0.119325255 0.129605998 0.134106576 0.136176104 0.138117959 0.142213181 0.147549266 0.151722684 0.165003276 0.166749346 0.169991165 0.175864426 0.178293758 0.179461460 0.196757128 0.200143770 0.205833164 0.216401304 0.221907709 0.230879620 0.251929692 0.280679334 0.298289655 0.314477066 0.354982551 0.377238944 0.399171737 0.421971723 0.468894916 0.519863908 0.524835587 0.585262256 0.612111990 0.621899715 0.629950837 0.702772185 0.745797720 0.746599615 0.757319626 0.765579303 0.779931910 0.784035921 0.787307547 0.793925344 0.794956620 0.798833506 0.804329887 0.828727429 0.829227634 0.833247033 0.841264809 0.847044360 0.852777314 0.876775670 0.887670016 0.892844276 0.896705120 0.906875081 0.916680566 0.918728000 0.931963371 0.938124227 1.070784535 1.128949270 1.294261621</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.47337865" y3="0.62786282" z3="1.94327484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.22308919" y3="0.91145989" z3="2.70593755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.90946119" y3="0.85392183" z3="0.95390169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.59030163" y3="1.28221388" z3="2.07989291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.08428674" y3="-0.84622239" z3="2.0436448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.42533619" y3="-1.1052445" z3="1.19471614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.98746616" y3="-1.4763768" z3="1.9333325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.36482239" y3="-1.22500907" z3="3.34041147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43197478" y3="-0.63819969" z3="3.43213807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.06702361" y3="-2.28622701" z3="3.2964395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.21155435" y3="-1.01662927" z3="4.60429639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.15739584" y3="-1.57817147" z3="4.50221863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.45235976" y3="0.05086635" z3="4.73535952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49177261" y3="-1.52332519" z3="5.82193795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.85211602" y3="-1.08002206" z3="7.69997393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.25675428" y3="-1.83394342" z3="7.15814123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18485231" y3="-1.60099185" z3="8.61767021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98618066" y3="0.1240623" z3="8.0796908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61438145" y3="0.82966824" z3="8.65540824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.68685965" y3="0.67133997" z3="7.16456606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26581579" y3="-0.22951606" z3="8.8985536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.0508872" y3="-1.11689371" z3="9.52457343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.48068431" y3="0.59235064" z3="9.60459487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53775379" y3="-0.47757124" z3="8.0785337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.36596758" y3="-0.68326458" z3="8.78123437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.81052265" y3="0.45858642" z3="7.55497528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.45817602" y3="-1.6123856" z3="7.05890195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.44069366" y3="-1.78310313" z3="6.58568945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.14390413" y3="-2.55906086" z3="7.53392704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.74031865" y3="-1.38806301" z3="6.25099331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.41121866" y3="-2.8043531" z3="5.96957234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.73951205" y3="-2.97680013" z3="7.0465495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.03215359" y3="-0.68256332" z3="6.83676709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.1788427" y3="0.3901574" z3="6.67667135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.20309337" y3="1.74423904" z3="7.93113058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.17103332" y3="2.11198736" z3="8.07197195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.87671183" y3="2.61803581" z3="7.94687247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.2678826" y3="1.29732996" z3="6.92386957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.58981945" y3="0.74634754" z3="9.02038178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.62945512" y3="1.27212341" z3="9.99065745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.61782617" y3="0.38359155" z3="8.8334615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.6607173" y3="-0.45818596" z3="9.17943319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00399064" y3="-1.06800685" z3="10.03413112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.63582889" y3="-0.14047849" z3="9.43688598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64579683" y3="-1.41818344" z3="8.00088586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26964983" y3="-2.61819163" z3="8.19137936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46730801" y3="-1.23982332" z3="7.26980131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4734,.6279,1.9433;-5.2231,.9115,2.7059;-4.9095,.8539,.9539;-3.5903,1.2822,2.0799;-4.0843,-.8462,2.0436;-3.4253,-1.1052,1.1947;-4.9875,-1.4764,1.9333;-3.3648,-1.225,3.3404;-2.432,-.6382,3.4321;-3.067,-2.2862,3.2964;-4.2116,-1.0166,4.6043;-5.1574,-1.5782,4.5022;-4.4524,.0509,4.7354;-3.4918,-1.5233,5.8219;-1.8521,-1.08,7.7;-1.2568,-1.8339,7.1581;-2.1849,-1.601,8.6177;-.9862,.1241,8.0797;-1.6144,.8297,8.6554;-.6869,.6713,7.1646;.2658,-.2295,8.8986;.0509,-1.1169,9.5246;.4807,.5924,9.6046;1.5378,-.4776,8.0785;2.366,-.6833,8.7812;1.8105,.4586,7.555;1.4582,-1.6124,7.0589;2.4407,-1.7831,6.5857;1.1439,-2.5591,7.5339;.7403,-1.3881,6.251;-3.4112,-2.8044,5.9696;-3.7395,-2.9768,7.0465;-3.0322,-.6826,6.8368;-3.1788,.3902,6.6767;-5.2031,1.7442,7.9311;-4.171,2.112,8.072;-5.8767,2.618,7.9469;-5.2679,1.2973,6.9239;-5.5898,.7463,9.0204;-5.6295,1.2721,9.9907;-6.6178,.3836,8.8335;-4.6607,-.4582,9.1794;-5.004,-1.068,10.0341;-3.6358,-.1405,9.4369;-4.6458,-1.4182,8.0009;-4.2696,-2.6182,8.1914;-5.4673,-1.2398,7.2698;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258001945687</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">0.002103767339 0.000472471038 0.025967451656 0.008420181520</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">-0.102485437 -0.000736593 0.000058566 0.000176797 0.000264008 0.000377253 0.000617802 0.001039768 0.001241711 0.001634624 0.001865584 0.002523727 0.003077146 0.003438573 0.003967784 0.004448786 0.004943343 0.006302009 0.006501849 0.007598973 0.007845657 0.011372777 0.012715634 0.013749884 0.015346958 0.016969604 0.017740472 0.024117048 0.025130796 0.030847369 0.032806955 0.032977710 0.034557316 0.035979052 0.041030701 0.042765076 0.045261563 0.045680673 0.046870752 0.049685005 0.051580266 0.052078755 0.052258073 0.053295080 0.055058559 0.055472901 0.057070183 0.059172339 0.062302210 0.063778625 0.069033973 0.069921557 0.070455695 0.073670778 0.074905496 0.076377867 0.078306334 0.079896027 0.082704773 0.088481859 0.090321731 0.092852491 0.098691109 0.101950194 0.104139160 0.108953847 0.109801303 0.112232559 0.113783764 0.115362406 0.119325443 0.129609314 0.134112227 0.136178268 0.138117905 0.142213019 0.147548792 0.151728041 0.165020852 0.166749713 0.169991070 0.176018652 0.178376596 0.179617182 0.196790645 0.200161360 0.205856897 0.216461888 0.222090724 0.230937145 0.252143642 0.280688328 0.298314526 0.314513784 0.355506696 0.377239790 0.399179883 0.422305435 0.469042128 0.519880767 0.524835879 0.585344351 0.612150292 0.621901325 0.629983857 0.702825051 0.745807556 0.746694259 0.757319857 0.765579478 0.779935148 0.784387799 0.787307674 0.793925709 0.795065652 0.798834678 0.804330694 0.828854659 0.829233029 0.833290672 0.841264702 0.847044362 0.852778419 0.876977893 0.887669896 0.892844332 0.896705893 0.906894106 0.916682351 0.918729046 0.931985945 0.938124083 1.070785913 1.128949434 1.294265538</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.48193214" y3="0.62337748" z3="1.93586673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.23286761" y3="0.90797388" z3="2.69101354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.91128275" y3="0.85469724" z3="0.947254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.60072863" y3="1.27199077" z3="2.07846031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.10114745" y3="-0.85268457" z3="2.03754206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.44884839" y3="-1.11807173" z3="1.18652461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.00869968" y3="-1.4762652" z3="1.93338029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.37609477" y3="-1.23408469" z3="3.33008279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43293456" y3="-0.65846626" z3="3.40981061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.09299106" y3="-2.30085235" z3="3.28828595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20995823" y3="-1.00596433" z3="4.60191898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.16699175" y3="-1.55509558" z3="4.5114513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.43402885" y3="0.06707974" z3="4.73086141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48735659" y3="-1.51716749" z3="5.81627879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84880444" y3="-1.08038172" z3="7.69764842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.25097801" y3="-1.83058183" z3="7.15380715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.1830151" y3="-1.60597877" z3="8.61180419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98614128" y3="0.12308122" z3="8.08501082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61780982" y3="0.82606823" z3="8.65984626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.68376442" y3="0.67354233" z3="7.17314877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26255148" y3="-0.23120186" z3="8.90828797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.0465072" y3="-1.12104224" z3="9.53016442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.47253619" y3="0.58858356" z3="9.61795112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53833403" y3="-0.4741255" z3="8.09319659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.36394466" y3="-0.68039619" z3="8.79847814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.81108144" y3="0.46414728" z3="7.57383515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.46516329" y3="-1.60577902" z3="7.0699734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.44941324" y3="-1.77253891" z3="6.59937788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.15200368" y3="-2.55462281" z3="7.5408804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.74927623" y3="-1.38061444" z3="6.26088948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.4075384" y3="-2.79871361" z3="5.95962554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.73789293" y3="-2.97442202" z3="7.03621938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02755802" y3="-0.68016623" z3="6.83388327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.17355891" y3="0.39314022" z3="6.67709597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.19439184" y3="1.74497402" z3="7.9342917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.16163882" y3="2.11029287" z3="8.07619822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.86623547" y3="2.62004044" z3="7.95251015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.26004609" y3="1.30111924" z3="6.92575034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.58333181" y3="0.74476731" z3="9.02067351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.62189897" y3="1.26785388" z3="9.99244944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.61212219" y3="0.38484823" z3="8.83258168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65704238" y3="-0.46236581" z3="9.17655819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00260358" y3="-1.07444906" z3="10.02881815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.6317604" y3="-0.14788217" z3="9.43636682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64265196" y3="-1.41820351" z3="7.99458722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.2680018" y3="-2.61955709" z3="8.18109077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46364636" y3="-1.23656567" z3="7.26361995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4819,.6234,1.9359;-5.2329,.908,2.691;-4.9113,.8547,.9473;-3.6007,1.272,2.0785;-4.1011,-.8527,2.0375;-3.4488,-1.1181,1.1865;-5.0087,-1.4763,1.9334;-3.3761,-1.2341,3.3301;-2.4329,-.6585,3.4098;-3.093,-2.3009,3.2883;-4.21,-1.006,4.6019;-5.167,-1.5551,4.5115;-4.434,.0671,4.7309;-3.4874,-1.5172,5.8163;-1.8488,-1.0804,7.6976;-1.251,-1.8306,7.1538;-2.183,-1.606,8.6118;-.9861,.1231,8.085;-1.6178,.8261,8.6598;-.6838,.6735,7.1731;.2626,-.2312,8.9083;.0465,-1.121,9.5302;.4725,.5886,9.618;1.5383,-.4741,8.0932;2.3639,-.6804,8.7985;1.8111,.4641,7.5738;1.4652,-1.6058,7.07;2.4494,-1.7725,6.5994;1.152,-2.5546,7.5409;.7493,-1.3806,6.2609;-3.4075,-2.7987,5.9596;-3.7379,-2.9744,7.0362;-3.0276,-.6802,6.8339;-3.1736,.3931,6.6771;-5.1944,1.745,7.9343;-4.1616,2.1103,8.0762;-5.8662,2.62,7.9525;-5.26,1.3011,6.9258;-5.5833,.7448,9.0207;-5.6219,1.2679,9.9924;-6.6121,.3848,8.8326;-4.657,-.4624,9.1766;-5.0026,-1.0744,10.0288;-3.6318,-.1479,9.4364;-4.6427,-1.4182,7.9946;-4.268,-2.6196,8.1811;-5.4636,-1.2366,7.2636;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258007069324</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">0.001902643206 0.000426704008 0.029270287814 0.008425341485</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">-0.102485375 -0.000603833 0.000058928 0.000176920 0.000264299 0.000386449 0.000641829 0.001048455 0.001241743 0.001649575 0.001974637 0.002667522 0.003089874 0.003590787 0.004100346 0.004454487 0.004951302 0.006308169 0.006506102 0.007620343 0.007846349 0.011372936 0.012729464 0.013750070 0.015346974 0.016974166 0.017744176 0.024120325 0.025130646 0.030847504 0.032808536 0.033042127 0.034557330 0.035979055 0.041031257 0.042776087 0.045261557 0.045680647 0.046882904 0.049687863 0.051580743 0.052079100 0.052257965 0.053295417 0.055058472 0.055471896 0.057072076 0.059172043 0.062317038 0.063781457 0.069036471 0.069974564 0.070457093 0.073671809 0.074907515 0.076411406 0.078305949 0.079900447 0.082705597 0.088486651 0.090321719 0.092852660 0.098699415 0.101950149 0.104139326 0.108966992 0.109802199 0.112232535 0.113783853 0.115364329 0.119325533 0.129609125 0.134117629 0.136178499 0.138118483 0.142216052 0.147557665 0.151728333 0.165028906 0.166749748 0.169995369 0.176220476 0.178490567 0.179968191 0.196871111 0.200173557 0.205894290 0.216456354 0.222162264 0.230922530 0.252275962 0.280690699 0.298361041 0.314512011 0.356073700 0.377242569 0.399203212 0.422724577 0.469181349 0.519901687 0.524836579 0.585402339 0.612212028 0.621904489 0.630053875 0.702905204 0.745808896 0.746756788 0.757320238 0.765579637 0.779935872 0.784842654 0.787308658 0.793925785 0.795067497 0.798834700 0.804330543 0.829143527 0.829293720 0.833357332 0.841264525 0.847045042 0.852786979 0.877089095 0.887672022 0.892844990 0.896705908 0.906909729 0.916682428 0.918729835 0.931986601 0.938124795 1.070801014 1.128949387 1.294277606</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.49175559" y3="0.61903342" z3="1.92613352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.22959419" y3="0.91695718" z3="2.69334449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.93468263" y3="0.84421751" z3="0.94035682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.60029786" y3="1.2628209" z3="2.04919002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.11918188" y3="-0.85858686" z3="2.03368904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.47518913" y3="-1.1320678" z3="1.17873427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.03060274" y3="-1.47839927" z3="1.94040056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.3865505" y3="-1.23559027" z3="3.32343104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44445621" y3="-0.66148106" z3="3.39624658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.10495128" y3="-2.30149011" z3="3.28545242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.21140922" y3="-1.00305832" z3="4.59751424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.16756158" y3="-1.54965825" z3="4.51177875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.43336299" y3="0.06896113" z3="4.72407808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48506341" y3="-1.5140641" z3="5.80987537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84531541" y3="-1.08054769" z3="7.69119663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.24390438" y3="-1.82512356" z3="7.14317123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18065003" y3="-1.61446944" z3="8.6005979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98665232" y3="0.12256958" z3="8.09053976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62248854" y3="0.82106357" z3="8.66653647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.67990017" y3="0.67938334" z3="7.18349337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25814695" y3="-0.23423793" z3="8.9189294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.03959509" y3="-1.12716246" z3="9.5356998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.46338598" y3="0.58257134" z3="9.63354454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53908986" y3="-0.47204534" z3="8.11019134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.36075989" y3="-0.68025705" z3="8.81983701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.81406357" y3="0.46880967" z3="7.59635702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.47359589" y3="-1.59953411" z3="7.08160431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.46170163" y3="-1.76360318" z3="6.61743141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.15734481" y3="-2.55060597" z3="7.54658292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.76325461" y3="-1.37152695" z3="6.26772822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.40406113" y3="-2.79561944" z3="5.95161155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.73554164" y3="-2.97276405" z3="7.02830999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02348456" y3="-0.67804034" z3="6.82772612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.16907287" y3="0.39553425" z3="6.6727197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.18355914" y3="1.74810214" z3="7.93819799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.14954956" y3="2.10934054" z3="8.08208538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.85243668" y3="2.62546363" z3="7.95975559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.25042503" y3="1.30859956" z3="6.92774856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.5762993" y3="0.74470803" z3="9.02040002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.61439721" y3="1.26417743" z3="9.99418461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.60590076" y3="0.38827795" z3="8.82989673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65355838" y3="-0.46555768" z3="9.17298014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00203886" y3="-1.07966599" z3="10.02262825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.6276611" y3="-0.15518443" z3="9.43538007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64010523" y3="-1.41772232" z3="7.98831239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26611839" y3="-2.61965965" z3="8.1720363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46064243" y3="-1.23353025" z3="7.25771191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4918,.619,1.9261;-5.2296,.917,2.6933;-4.9347,.8442,.9404;-3.6003,1.2628,2.0492;-4.1192,-.8586,2.0337;-3.4752,-1.1321,1.1787;-5.0306,-1.4784,1.9404;-3.3866,-1.2356,3.3234;-2.4445,-.6615,3.3962;-3.105,-2.3015,3.2855;-4.2114,-1.0031,4.5975;-5.1676,-1.5497,4.5118;-4.4334,.069,4.7241;-3.4851,-1.5141,5.8099;-1.8453,-1.0805,7.6912;-1.2439,-1.8251,7.1432;-2.1807,-1.6145,8.6006;-.9867,.1226,8.0905;-1.6225,.8211,8.6665;-.6799,.6794,7.1835;.2581,-.2342,8.9189;.0396,-1.1272,9.5357;.4634,.5826,9.6335;1.5391,-.472,8.1102;2.3608,-.6803,8.8198;1.8141,.4688,7.5964;1.4736,-1.5995,7.0816;2.4617,-1.7636,6.6174;1.1573,-2.5506,7.5466;.7633,-1.3715,6.2677;-3.4041,-2.7956,5.9516;-3.7355,-2.9728,7.0283;-3.0235,-.678,6.8277;-3.1691,.3955,6.6727;-5.1836,1.7481,7.9382;-4.1495,2.1093,8.0821;-5.8524,2.6255,7.9598;-5.2504,1.3086,6.9277;-5.5763,.7447,9.0204;-5.6144,1.2642,9.9942;-6.6059,.3883,8.8299;-4.6536,-.4656,9.173;-5.002,-1.0797,10.0226;-3.6277,-.1552,9.4354;-4.6401,-1.4177,7.9883;-4.2661,-2.6197,8.172;-5.4606,-1.2335,7.2577;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258014435964</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">0.001381990334 0.000312104201 0.026078166555 0.008410631449</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">-0.102485700 -0.000349348 0.000060202 0.000180476 0.000264304 0.000395161 0.000659995 0.001055122 0.001242765 0.001655385 0.002015964 0.002738362 0.003089586 0.003646889 0.004154100 0.004465752 0.004957213 0.006312386 0.006505563 0.007633999 0.007848474 0.011373330 0.012757737 0.013753954 0.015347231 0.016977446 0.017744886 0.024124761 0.025130353 0.030847951 0.032809449 0.033105683 0.034557440 0.035979755 0.041031171 0.042795848 0.045261760 0.045680553 0.046888699 0.049690364 0.051580599 0.052079499 0.052257874 0.053295127 0.055058236 0.055472075 0.057074002 0.059173144 0.062340225 0.063782188 0.069039687 0.070024961 0.070459402 0.073672853 0.074908333 0.076437268 0.078305623 0.079907269 0.082708253 0.088488220 0.090321683 0.092853057 0.098712639 0.101950391 0.104139202 0.108973041 0.109802757 0.112232986 0.113783779 0.115364743 0.119326509 0.129610504 0.134120086 0.136178470 0.138118394 0.142219299 0.147562525 0.151730050 0.165030030 0.166750112 0.169997769 0.176311138 0.178546502 0.180188107 0.196927001 0.200178542 0.205905810 0.216454554 0.222247527 0.230911114 0.252360635 0.280691381 0.298406947 0.314511178 0.356408367 0.377250223 0.399226892 0.422965210 0.469250123 0.519932495 0.524839458 0.585488574 0.612264232 0.621905522 0.630099353 0.702940930 0.745808772 0.746785702 0.757320331 0.765580155 0.779936175 0.785150801 0.787308727 0.793926708 0.795066190 0.798834668 0.804330600 0.829198860 0.829513595 0.833383667 0.841264989 0.847044980 0.852799514 0.877192921 0.887680645 0.892844901 0.896706108 0.906927201 0.916682264 0.918732397 0.931986200 0.938124705 1.070821621 1.128949284 1.294280113</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.49897767" y3="0.6140246" z3="1.91708191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.23080348" y3="0.91825281" z3="2.68520013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.94578989" y3="0.83831514" z3="0.9335459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.60515603" y3="1.25287827" z3="2.03341196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.13612567" y3="-0.86587371" z3="2.0289727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.50126729" y3="-1.14942735" z3="1.16994425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.05393581" y3="-1.47863756" z3="1.94659985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39606131" y3="-1.24294728" z3="3.31440249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44462376" y3="-0.67891837" z3="3.37382117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.127504" y3="-2.31343379" z3="3.28006577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20778296" y3="-0.99150356" z3="4.59542448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.17516819" y3="-1.5250143" z3="4.5212688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.41311939" y3="0.08569507" z3="4.71968551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.4798791" y3="-1.50738263" z3="5.80478474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84168003" y3="-1.08090229" z3="7.68907321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.23808187" y3="-1.82129115" z3="7.13796982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17760663" y3="-1.62022605" z3="8.59467372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98606851" y3="0.1211742" z3="8.0963859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62504955" y3="0.81675665" z3="8.67218412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.67672177" y3="0.68148389" z3="7.19285725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25554731" y3="-0.237492" z3="8.92858336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.03560272" y3="-1.13377912" z3="9.53997191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.45605514" y3="0.57618745" z3="9.64815355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54035472" y3="-0.46937777" z3="8.12445632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.35923496" y3="-0.67952526" z3="8.83651602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.8158194" y3="0.47431075" z3="7.61618119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.48077813" y3="-1.59234952" z3="7.09071758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.46999536" y3="-1.75225489" z3="6.62837638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.16570094" y3="-2.54616554" z3="7.55042839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.77208624" y3="-1.3622832" z3="6.27672217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.40031108" y3="-2.78956548" z3="5.94231744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.73421629" y3="-2.97004796" z3="7.01827764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01878054" y3="-0.67514771" z3="6.82575062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.16353073" y3="0.3989732" z3="6.67385803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.17683721" y3="1.74926119" z3="7.94223359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.14255692" y3="2.10838917" z3="8.08843109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.8443822" y3="2.62741219" z3="7.96633196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.24322207" y3="1.31359498" z3="6.9301978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.57232589" y3="0.74266053" z3="9.02030721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.61129963" y3="1.25874031" z3="9.9957925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.60200775" y3="0.38820121" z3="8.82712552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65134392" y3="-0.46918088" z3="9.16996628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00179395" y3="-1.08557365" z3="10.01705589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.62556433" y3="-0.16104458" z3="9.43477049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63730654" y3="-1.41730832" z3="7.98209992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26489601" y3="-2.6203699" z3="8.1622486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45688099" y3="-1.22995052" z3="7.2511267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.499,.614,1.9171;-5.2308,.9183,2.6852;-4.9458,.8383,.9335;-3.6052,1.2529,2.0334;-4.1361,-.8659,2.029;-3.5013,-1.1494,1.1699;-5.0539,-1.4786,1.9466;-3.3961,-1.2429,3.3144;-2.4446,-.6789,3.3738;-3.1275,-2.3134,3.2801;-4.2078,-.9915,4.5954;-5.1752,-1.525,4.5213;-4.4131,.0857,4.7197;-3.4799,-1.5074,5.8048;-1.8417,-1.0809,7.6891;-1.2381,-1.8213,7.138;-2.1776,-1.6202,8.5947;-.9861,.1212,8.0964;-1.625,.8168,8.6722;-.6767,.6815,7.1929;.2555,-.2375,8.9286;.0356,-1.1338,9.54;.4561,.5762,9.6482;1.5404,-.4694,8.1245;2.3592,-.6795,8.8365;1.8158,.4743,7.6162;1.4808,-1.5923,7.0907;2.47,-1.7523,6.6284;1.1657,-2.5462,7.5504;.7721,-1.3623,6.2767;-3.4003,-2.7896,5.9423;-3.7342,-2.97,7.0183;-3.0188,-.6751,6.8258;-3.1635,.399,6.6739;-5.1768,1.7493,7.9422;-4.1426,2.1084,8.0884;-5.8444,2.6274,7.9663;-5.2432,1.3136,6.9302;-5.5723,.7427,9.0203;-5.6113,1.2587,9.9958;-6.602,.3882,8.8271;-4.6513,-.4692,9.17;-5.0018,-1.0856,10.0171;-3.6256,-.161,9.4348;-4.6373,-1.4173,7.9821;-4.2649,-2.6204,8.1622;-5.4569,-1.23,7.2511;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258016776103</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">0.001368674515 0.000278879788 0.024911816313 0.008415088410</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">-0.102485720 -0.000235514 0.000063017 0.000180841 0.000264594 0.000408377 0.000683033 0.001063825 0.001242686 0.001660000 0.002040987 0.002786342 0.003091380 0.003682852 0.004163464 0.004474693 0.004959963 0.006314224 0.006508559 0.007638833 0.007851291 0.011374638 0.012782012 0.013761864 0.015347561 0.016980437 0.017745531 0.024127977 0.025130169 0.030848417 0.032809953 0.033159497 0.034557412 0.035981086 0.041031026 0.042812433 0.045262104 0.045680485 0.046894537 0.049691219 0.051580630 0.052079756 0.052257832 0.053294745 0.055058018 0.055473226 0.057082167 0.059172538 0.062353349 0.063783849 0.069052441 0.070086998 0.070461175 0.073673838 0.074910221 0.076451820 0.078305215 0.079909179 0.082709185 0.088488556 0.090321668 0.092853518 0.098725521 0.101950416 0.104139142 0.108977614 0.109803204 0.112234325 0.113783712 0.115364696 0.119328547 0.129617247 0.134121842 0.136178472 0.138118861 0.142224966 0.147574838 0.151728904 0.165030037 0.166751400 0.170000637 0.176353861 0.178583020 0.180351997 0.196966423 0.200179560 0.205918088 0.216547409 0.222242257 0.230944369 0.252359197 0.280723812 0.298432373 0.314540608 0.356501781 0.377264875 0.399238734 0.423051214 0.469259070 0.519936494 0.524839481 0.585494535 0.612291494 0.621906619 0.630153473 0.702955977 0.745811215 0.746786390 0.757320316 0.765583390 0.779936081 0.785260399 0.787308858 0.793926842 0.795167008 0.798835143 0.804331483 0.829212400 0.829740459 0.833388090 0.841264887 0.847044998 0.852821996 0.877195677 0.887686435 0.892844938 0.896705982 0.906933162 0.916683862 0.918731998 0.932013713 0.938129618 1.070856391 1.128949237 1.294282515</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.51215567" y3="0.60814944" z3="1.90596286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.23522811" y3="0.92141281" z3="2.67944759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.96662919" y3="0.82824125" z3="0.92491988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.61346698" y3="1.24327408" z3="2.00949155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.15401793" y3="-0.87201862" z3="2.02429857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.52617911" y3="-1.16155814" z3="1.16323505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.07313559" y3="-1.48233468" z3="1.95111639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40628092" y3="-1.24392236" z3="3.30682503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.45591748" y3="-0.68132821" z3="3.35840351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.13913359" y3="-2.3136756" z3="3.27673892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20821267" y3="-0.9871171" z3="4.59065504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.17483343" y3="-1.51766805" z3="4.52175875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.41076447" y3="0.08911501" z3="4.71247317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47655171" y3="-1.50328973" z3="5.79797814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83857132" y3="-1.08081339" z3="7.68382461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.23185212" y3="-1.81665798" z3="7.13004314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17639817" y3="-1.6264507" z3="8.58511128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98628177" y3="0.12035978" z3="8.10138199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62904415" y3="0.8127425" z3="8.67684687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.67227995" y3="0.68526693" z3="7.20207024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25124823" y3="-0.24017081" z3="8.9391072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.02907034" y3="-1.13858901" z3="9.54617722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.44683258" y3="0.57110064" z3="9.66242001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54110812" y3="-0.46771601" z3="8.1417925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.35612776" y3="-0.67920192" z3="8.8580073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.81834503" y3="0.47788515" z3="7.63839362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.48941397" y3="-1.58700203" z3="7.10375112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.48272889" y3="-1.744676" z3="6.64844787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.17109545" y3="-2.54244255" z3="7.55788743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.78676913" y3="-1.35428564" z3="6.28457199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39564818" y3="-2.78549817" z3="5.93334164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.73143623" y3="-2.96784275" z3="7.00910458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01462397" y3="-0.67270749" z3="6.82000795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.15896154" y3="0.40175421" z3="6.67036856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.16453625" y3="1.75316363" z3="7.94792338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.12877916" y3="2.10734767" z3="8.09698861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.8285936" y3="2.63406624" z3="7.97600257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.23197192" y3="1.32297857" z3="6.93350233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.56498878" y3="0.74246769" z3="9.0205024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.60381226" y3="1.2540591" z3="9.99845886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.59564602" y3="0.39227156" z3="8.82386238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64818464" y3="-0.47324616" z3="9.16637762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00226011" y3="-1.09226568" z3="10.01020318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.62163086" y3="-0.16995939" z3="9.43462002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63492636" y3="-1.41685355" z3="7.97501912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26346382" y3="-2.62082703" z3="8.15161869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.4538255" y3="-1.22620023" z3="7.24431114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5122,.6081,1.906;-5.2352,.9214,2.6794;-4.9666,.8282,.9249;-3.6135,1.2433,2.0095;-4.154,-.872,2.0243;-3.5262,-1.1616,1.1632;-5.0731,-1.4823,1.9511;-3.4063,-1.2439,3.3068;-2.4559,-.6813,3.3584;-3.1391,-2.3137,3.2767;-4.2082,-.9871,4.5907;-5.1748,-1.5177,4.5218;-4.4108,.0891,4.7125;-3.4766,-1.5033,5.798;-1.8386,-1.0808,7.6838;-1.2319,-1.8167,7.13;-2.1764,-1.6265,8.5851;-.9863,.1204,8.1014;-1.629,.8127,8.6768;-.6723,.6853,7.2021;.2512,-.2402,8.9391;.0291,-1.1386,9.5462;.4468,.5711,9.6624;1.5411,-.4677,8.1418;2.3561,-.6792,8.858;1.8183,.4779,7.6384;1.4894,-1.587,7.1038;2.4827,-1.7447,6.6484;1.1711,-2.5424,7.5579;.7868,-1.3543,6.2846;-3.3956,-2.7855,5.9333;-3.7314,-2.9678,7.0091;-3.0146,-.6727,6.82;-3.159,.4018,6.6704;-5.1645,1.7532,7.9479;-4.1288,2.1073,8.097;-5.8286,2.6341,7.976;-5.232,1.323,6.9335;-5.565,.7425,9.0205;-5.6038,1.2541,9.9985;-6.5956,.3923,8.8239;-4.6482,-.4732,9.1664;-5.0023,-1.0923,10.0102;-3.6216,-.17,9.4346;-4.6349,-1.4169,7.975;-4.2635,-2.6208,8.1516;-5.4538,-1.2262,7.2443;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258016919635</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">0.001112502664 0.000229228997 0.026096839156 0.008427903327</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">-0.102485656 -0.000306755 0.000072759 0.000180885 0.000264588 0.000441271 0.000747608 0.001077015 0.001242939 0.001666097 0.002064485 0.002850977 0.003102622 0.003703034 0.004163963 0.004477366 0.004962678 0.006314585 0.006521412 0.007638975 0.007853145 0.011377039 0.012808094 0.013771954 0.015348079 0.016983253 0.017745691 0.024131069 0.025130103 0.030848885 0.032809977 0.033186191 0.034557461 0.035984559 0.041030919 0.042827313 0.045262274 0.045680374 0.046899665 0.049692098 0.051580629 0.052079862 0.052258042 0.053293863 0.055057782 0.055473722 0.057090172 0.059173916 0.062360444 0.063785807 0.069065932 0.070147855 0.070462294 0.073673513 0.074912921 0.076465164 0.078306604 0.079910123 0.082710092 0.088488466 0.090321636 0.092854638 0.098744420 0.101950505 0.104139238 0.108980365 0.109803778 0.112234826 0.113783631 0.115364625 0.119330222 0.129629013 0.134121657 0.136179204 0.138118738 0.142233473 0.147593979 0.151729249 0.165029664 0.166752661 0.170000989 0.176372177 0.178608791 0.180454433 0.196991771 0.200179591 0.205923326 0.216678018 0.222240862 0.230988342 0.252358363 0.280747690 0.298467744 0.314564385 0.356551118 0.377286251 0.399253040 0.423088562 0.469258796 0.519939096 0.524839791 0.585499928 0.612316821 0.621906790 0.630193965 0.702958974 0.745814126 0.746789262 0.757320329 0.765591289 0.779935934 0.785324902 0.787308877 0.793927562 0.795274907 0.798836133 0.804333948 0.829218533 0.829922534 0.833398196 0.841264519 0.847045113 0.852846036 0.877194561 0.887691757 0.892845018 0.896706312 0.906945615 0.916686528 0.918731861 0.932026286 0.938139887 1.070893503 1.128949333 1.294282106</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.51276376" y3="0.60438062" z3="1.89845446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.22476538" y3="0.93029343" z3="2.67829181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.97608944" y3="0.82294189" z3="0.9209215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.60567949" y3="1.23103931" z3="1.98859886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.16981839" y3="-0.87992087" z3="2.0210426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.55227595" y3="-1.18253865" z3="1.15531107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.09798267" y3="-1.48029057" z3="1.95969966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.4157493" y3="-1.25365057" z3="3.29910015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.45536381" y3="-0.70302177" z3="3.33838635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.16350603" y3="-2.32860227" z3="3.27271192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.2051241" y3="-0.97638999" z3="4.5888038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.18338116" y3="-1.49276547" z3="4.53127685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.38982634" y3="0.10541978" z3="4.70733408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47273916" y3="-1.49689259" z3="5.79368357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.8351234" y3="-1.08068035" z3="7.68092687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.22601256" y3="-1.81149298" z3="7.12267311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17274936" y3="-1.63346222" z3="8.57815463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98613137" y3="0.11991005" z3="8.10749969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.63165458" y3="0.80848789" z3="8.68458878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.67009656" y3="0.69012404" z3="7.21212316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24875457" y3="-0.24361925" z3="8.94758891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.02522722" y3="-1.14641449" z3="9.54836948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.44042928" y3="0.56373013" z3="9.67688441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54178578" y3="-0.46480216" z3="8.15374862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.35397872" y3="-0.67994261" z3="8.87210139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.82036045" y3="0.48447336" z3="7.65718083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.49496429" y3="-1.57817464" z3="7.10875929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.48971292" y3="-1.73277514" z3="6.65634195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.17529283" y3="-2.53677441" z3="7.55593152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.79555264" y3="-1.34106625" z3="6.28840579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39317009" y3="-2.77961815" z3="5.92534553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.73023335" y3="-2.96499564" z3="7.00051095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.0108024" y3="-0.66951427" z3="6.8183692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.15449131" y3="0.40540817" z3="6.67156318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.16081625" y3="1.7530149" z3="7.95168689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.1252123" y3="2.10620715" z3="8.10220512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.82442765" y3="2.63387011" z3="7.9817759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.22760399" y3="1.32568758" z3="6.93623581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.56256013" y3="0.7399392" z3="9.02112814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.60229135" y3="1.24888024" z3="10.00027016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.59292192" y3="0.3906265" z3="8.82280779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64632094" y3="-0.47615338" z3="9.16435029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00140669" y3="-1.0971739" z3="10.0060688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.62025159" y3="-0.17391462" z3="9.43424868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63217362" y3="-1.41622169" z3="7.97037702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26156692" y3="-2.62090673" z3="8.14386557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.4504594" y3="-1.22332148" z3="7.23964769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5128,.6044,1.8985;-5.2248,.9303,2.6783;-4.9761,.8229,.9209;-3.6057,1.231,1.9886;-4.1698,-.8799,2.021;-3.5523,-1.1825,1.1553;-5.098,-1.4803,1.9597;-3.4157,-1.2537,3.2991;-2.4554,-.703,3.3384;-3.1635,-2.3286,3.2727;-4.2051,-.9764,4.5888;-5.1834,-1.4928,4.5313;-4.3898,.1054,4.7073;-3.4727,-1.4969,5.7937;-1.8351,-1.0807,7.6809;-1.226,-1.8115,7.1227;-2.1727,-1.6335,8.5782;-.9861,.1199,8.1075;-1.6317,.8085,8.6846;-.6701,.6901,7.2121;.2488,-.2436,8.9476;.0252,-1.1464,9.5484;.4404,.5637,9.6769;1.5418,-.4648,8.1537;2.354,-.6799,8.8721;1.8204,.4845,7.6572;1.495,-1.5782,7.1088;2.4897,-1.7328,6.6563;1.1753,-2.5368,7.5559;.7956,-1.3411,6.2884;-3.3932,-2.7796,5.9253;-3.7302,-2.965,7.0005;-3.0108,-.6695,6.8184;-3.1545,.4054,6.6716;-5.1608,1.753,7.9517;-4.1252,2.1062,8.1022;-5.8244,2.6339,7.9818;-5.2276,1.3257,6.9362;-5.5626,.7399,9.0211;-5.6023,1.2489,10.0003;-6.5929,.3906,8.8228;-4.6463,-.4762,9.1644;-5.0014,-1.0972,10.0061;-3.6203,-.1739,9.4342;-4.6322,-1.4162,7.9704;-4.2616,-2.6209,8.1439;-5.4505,-1.2233,7.2396;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258010729965</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">0.002027154487 0.000391454512 0.024447688992 0.008425336236</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">-0.102485533 -0.000432052 0.000076412 0.000181657 0.000264590 0.000464801 0.000848185 0.001104872 0.001251815 0.001673697 0.002074353 0.002928542 0.003146506 0.003703956 0.004263574 0.004477271 0.004963873 0.006314358 0.006543754 0.007638803 0.007853380 0.011380287 0.012828842 0.013779288 0.015349071 0.016985464 0.017746614 0.024134491 0.025131460 0.030848824 0.032809957 0.033187895 0.034557844 0.035987283 0.041030809 0.042840566 0.045262269 0.045680293 0.046905485 0.049692447 0.051581055 0.052080164 0.052258406 0.053292846 0.055057433 0.055474140 0.057098470 0.059178577 0.062356415 0.063793599 0.069094459 0.070245547 0.070461946 0.073673078 0.074921783 0.076472745 0.078310877 0.079910184 0.082709481 0.088488497 0.090321720 0.092854976 0.098762145 0.101950617 0.104141343 0.108983457 0.109804495 0.112235309 0.113783605 0.115364653 0.119332116 0.129646814 0.134124750 0.136184544 0.138119182 0.142247285 0.147635464 0.151747432 0.165029488 0.166753819 0.170002172 0.176381875 0.178628765 0.180525763 0.197008403 0.200181289 0.205928433 0.217199217 0.222300432 0.231071915 0.252426720 0.280817844 0.298490395 0.314669195 0.356554875 0.377305182 0.399259765 0.423087985 0.469265224 0.519952562 0.524841296 0.585525140 0.612321060 0.621907743 0.630232443 0.702958124 0.745816622 0.746818560 0.757320315 0.765595328 0.779946284 0.785329089 0.787308863 0.793927680 0.795515549 0.798837921 0.804334695 0.829224875 0.830049187 0.833426114 0.841264326 0.847047342 0.852865466 0.877308939 0.887691236 0.892845447 0.896706114 0.906948003 0.916692517 0.918735770 0.932063566 0.938173218 1.070937283 1.128951817 1.294281739</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.52613804" y3="0.59715049" z3="1.8858668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.23544353" y3="0.92664938" z3="2.66286822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.98869286" y3="0.81436021" z3="0.9087026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.61969583" y3="1.22060043" z3="1.97321711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.18712944" y3="-0.88635222" z3="2.01578021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.57672364" y3="-1.19471969" z3="1.14871992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.116037" y3="-1.48396261" z3="1.96326817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.42590218" y3="-1.2548336" z3="3.29141151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.46614134" y3="-0.70662227" z3="3.32183097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.17592069" y3="-2.32878243" z3="3.27012819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20422993" y3="-0.9709673" z3="4.58389989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a13" x3="-4.38548028" y3="0.1095979" z3="4.69938544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46862724" y3="-1.49229462" z3="5.78694833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83258529" y3="-1.08113754" z3="7.67750532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.22099911" y3="-1.80865945" z3="7.11838088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17239228" y3="-1.6375687" z3="8.57098607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98598359" y3="0.1175453" z3="8.1124679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.66546973" y3="0.69021678" z3="7.22077183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24468665" y3="-0.24793244" z3="8.95838843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.01951841" y3="-1.15354556" z3="9.55366672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54291321" y3="-0.46287955" z3="8.17108954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.35172431" y3="-0.67979169" z3="8.89255288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.82199081" y3="0.48891631" z3="7.68057669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.50376643" y3="-1.57113125" z3="7.1207391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.50062481" y3="-1.72064878" z3="6.67128098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.18558342" y3="-2.53240431" z3="7.56191008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.80678666" y3="-1.33188512" z3="6.29953062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.38867455" y3="-2.77517158" z3="5.91620089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.72889868" y3="-2.96253565" z3="6.99089189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00648946" y3="-0.66722088" z3="6.81328362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.14917045" y3="0.40816469" z3="6.6688731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.14859562" y3="1.75775525" z3="7.95852614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.11136522" y3="2.10583989" z3="8.11188529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.80860511" y3="2.64151286" z3="7.99302728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.2167448" y3="1.33626577" z3="6.94047722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.5551278" y3="0.74009505" z3="9.02226089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.59427875" y3="1.24412754" z3="10.00416832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.58662082" y3="0.39518552" z3="8.82058412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64301885" y3="-0.4800173" z3="9.16083905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00104814" y3="-1.10395079" z3="9.99935693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.61595201" y3="-0.18259443" z3="9.43350247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63053499" y3="-1.41514958" z3="7.96290108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26239986" y3="-2.62128559" z3="8.13231144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.44771919" y3="-1.21751089" z3="7.23203162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5261,.5972,1.8859;-5.2354,.9266,2.6629;-4.9887,.8144,.9087;-3.6197,1.2206,1.9732;-4.1871,-.8864,2.0158;-3.5767,-1.1947,1.1487;-5.116,-1.484,1.9633;-3.4259,-1.2548,3.2914;-2.4661,-.7066,3.3218;-3.1759,-2.3288,3.2701;-4.2042,-.971,4.5839;-5.182,-1.4833,4.5321;-4.3855,.1096,4.6994;-3.4686,-1.4923,5.7869;-1.8326,-1.0811,7.6775;-1.221,-1.8087,7.1184;-2.1724,-1.6376,8.571;-.986,.1175,8.1125;-1.6349,.8041,8.6878;-.6655,.6902,7.2208;.2447,-.2479,8.9584;.0195,-1.1535,9.5537;.4306,.5561,9.6924;1.5429,-.4629,8.1711;2.3517,-.6798,8.8926;1.822,.4889,7.6806;1.5038,-1.5711,7.1207;2.5006,-1.7206,6.6713;1.1856,-2.5324,7.5619;.8068,-1.3319,6.2995;-3.3887,-2.7752,5.9162;-3.7289,-2.9625,6.9909;-3.0065,-.6672,6.8133;-3.1492,.4082,6.6689;-5.1486,1.7578,7.9585;-4.1114,2.1058,8.1119;-5.8086,2.6415,7.993;-5.2167,1.3363,6.9405;-5.5551,.7401,9.0223;-5.5943,1.2441,10.0042;-6.5866,.3952,8.8206;-4.643,-.48,9.1608;-5.001,-1.104,9.9994;-3.616,-.1826,9.4335;-4.6305,-1.4151,7.9629;-4.2624,-2.6213,8.1323;-5.4477,-1.2175,7.232;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258008350184</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">0.001585040154 0.000353865231 0.032483916737 0.008417965884</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">-0.102485378 -0.000646850 0.000076372 0.000181838 0.000265483 0.000467106 0.000875237 0.001121083 0.001284588 0.001678042 0.002076277 0.002962931 0.003235296 0.003706728 0.004461822 0.004702738 0.004964475 0.006316177 0.006555285 0.007638594 0.007854154 0.011383160 0.012848183 0.013779167 0.015351229 0.016988827 0.017749777 0.024143665 0.025136342 0.030848974 0.032810634 0.033202873 0.034558617 0.035989326 0.041031007 0.042853667 0.045263629 0.045681161 0.046906417 0.049692034 0.051581363 0.052080238 0.052258666 0.053292146 0.055057299 0.055472859 0.057102496 0.059190508 0.062354030 0.063806203 0.069110273 0.070315757 0.070461881 0.073672774 0.074928086 0.076478821 0.078318704 0.079912539 0.082708785 0.088489428 0.090321742 0.092854761 0.098772652 0.101950623 0.104142761 0.108982382 0.109804832 0.112237276 0.113783658 0.115365068 0.119333048 0.129684514 0.134136164 0.136202718 0.138118670 0.142258261 0.147664258 0.151771380 0.165037306 0.166754560 0.170001831 0.176385387 0.178630500 0.180523864 0.197015507 0.200189181 0.205930026 0.217766947 0.222393069 0.231198615 0.252538990 0.280877424 0.298515193 0.314771448 0.356556729 0.377314884 0.399260931 0.423198211 0.469311590 0.520054029 0.524850044 0.585690640 0.612327439 0.621908249 0.630239765 0.702972902 0.745821901 0.746975820 0.757320712 0.765596125 0.779961121 0.785340260 0.787309171 0.793927898 0.795735355 0.798838540 0.804336567 0.829226845 0.830085161 0.833441959 0.841263896 0.847049342 0.852865609 0.877501542 0.887703478 0.892849513 0.896706444 0.906950763 0.916694003 0.918735217 0.932084137 0.938212968 1.070970344 1.128955525 1.294282122</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.53126372" y3="0.59242026" z3="1.87779998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.22356251" y3="0.93720501" z3="2.66937294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.01222103" y3="0.80297981" z3="0.90572065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.61374753" y3="1.21004328" z3="1.9407332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.20186461" y3="-0.89319101" z3="2.01233283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.59931937" y3="-1.20973587" z3="1.14256457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.13536209" y3="-1.4844992" z3="1.96897719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.43434558" y3="-1.26208937" z3="3.28378787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.46709406" y3="-0.72346616" z3="3.30322298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.19604553" y3="-2.3400185" z3="3.26625257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20120998" y3="-0.96127539" z3="4.58101608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.18922446" y3="-1.4604743" z3="4.5394275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.36614219" y3="0.1241814" z3="4.69394399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46504023" y3="-1.4869315" z3="5.78171026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.82948253" y3="-1.08136222" z3="7.67350807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.21453539" y3="-1.80303347" z3="7.10949503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.16971493" y3="-1.64638531" z3="8.56237785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98766265" y3="0.1177196" z3="8.11854725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.64034151" y3="0.79933017" z3="8.6960369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.66527935" y3="0.69696467" z3="7.23114473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24078819" y3="-0.24900001" z3="8.96639268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.01501935" y3="-1.15644034" z3="9.55824527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.42331608" y3="0.55313185" z3="9.70283198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54166041" y3="-0.46035922" z3="8.18329956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.3477379" y3="-0.67898792" z3="8.90736482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.82188179" y3="0.49332502" z3="7.69721013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.50847499" y3="-1.56483596" z3="7.1290166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.50915236" y3="-1.71342601" z3="6.68675034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.18579444" y3="-2.52752365" z3="7.56462056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.81768072" y3="-1.32210015" z3="6.30230999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.38601173" y3="-2.77026213" z3="5.9074247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.72714537" y3="-2.96045524" z3="6.9812644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00304584" y3="-0.66485712" z3="6.81056925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.14540868" y3="0.41087807" z3="6.66880239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.14123292" y3="1.75838973" z3="7.96348325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.10369261" y3="2.10410317" z3="8.11865199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.79969342" y3="2.64293006" z3="8.00078123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.20927111" y3="1.34080077" z3="6.94403876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.5504533" y3="0.73784969" z3="9.02310477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.59000563" y3="1.23850601" z3="10.00655688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.58215228" y3="0.3953394" z3="8.81930357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64055792" y3="-0.48402907" z3="9.15849545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0007846" y3="-1.11001246" z3="9.99446088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.61349229" y3="-0.18931888" z3="9.4333977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.62778419" y3="-1.41526294" z3="7.95777081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26021433" y3="-2.62204" z3="8.12381173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.4445848" y3="-1.21538728" z3="7.22741974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5313,.5924,1.8778;-5.2236,.9372,2.6694;-5.0122,.803,.9057;-3.6137,1.21,1.9407;-4.2019,-.8932,2.0123;-3.5993,-1.2097,1.1426;-5.1354,-1.4845,1.969;-3.4343,-1.2621,3.2838;-2.4671,-.7235,3.3032;-3.196,-2.34,3.2663;-4.2012,-.9613,4.581;-5.1892,-1.4605,4.5394;-4.3661,.1242,4.6939;-3.465,-1.4869,5.7817;-1.8295,-1.0814,7.6735;-1.2145,-1.803,7.1095;-2.1697,-1.6464,8.5624;-.9877,.1177,8.1185;-1.6403,.7993,8.696;-.6653,.697,7.2311;.2408,-.249,8.9664;.015,-1.1564,9.5582;.4233,.5531,9.7028;1.5417,-.4604,8.1833;2.3477,-.679,8.9074;1.8219,.4933,7.6972;1.5085,-1.5648,7.129;2.5092,-1.7134,6.6868;1.1858,-2.5275,7.5646;.8177,-1.3221,6.3023;-3.386,-2.7703,5.9074;-3.7271,-2.9605,6.9813;-3.003,-.6649,6.8106;-3.1454,.4109,6.6688;-5.1412,1.7584,7.9635;-4.1037,2.1041,8.1187;-5.7997,2.6429,8.0008;-5.2093,1.3408,6.944;-5.5505,.7378,9.0231;-5.59,1.2385,10.0066;-6.5822,.3953,8.8193;-4.6406,-.484,9.1585;-5.0008,-1.11,9.9945;-3.6135,-.1893,9.4334;-4.6278,-1.4153,7.9578;-4.2602,-2.622,8.1238;-5.4446,-1.2154,7.2274;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257996155503</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">0.002878369914 0.000562183851 0.032674072911 0.008417186610</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">-0.102485294 -0.001137311 0.000083132 0.000195059 0.000265818 0.000475165 0.000881183 0.001119494 0.001279261 0.001677943 0.002076550 0.002971531 0.003272118 0.003712244 0.004466570 0.004963344 0.005627687 0.006331764 0.006594930 0.007640642 0.007861961 0.011382656 0.012848913 0.013790599 0.015353766 0.017003594 0.017783641 0.024166880 0.025152154 0.030849600 0.032812660 0.033385260 0.034558733 0.035989424 0.041031758 0.042865936 0.045266400 0.045685077 0.046906372 0.049691574 0.051581759 0.052080322 0.052258569 0.053291587 0.055058008 0.055486862 0.057110849 0.059195975 0.062351284 0.063822802 0.069115599 0.070351652 0.070463829 0.073672307 0.074928677 0.076486127 0.078324887 0.079913809 0.082708263 0.088489506 0.090321736 0.092855968 0.098771588 0.101950514 0.104142898 0.108982709 0.109804902 0.112237910 0.113784125 0.115366481 0.119335586 0.129758526 0.134141901 0.136230153 0.138119610 0.142261696 0.147675947 0.151779576 0.165091869 0.166770885 0.170013591 0.176388988 0.178631646 0.180536221 0.197024789 0.200208293 0.205939847 0.218301211 0.222570465 0.231367721 0.252618458 0.280968816 0.298536241 0.314877328 0.356566238 0.377319585 0.399261923 0.423528598 0.469448676 0.520354920 0.524882894 0.586390418 0.612375254 0.621908332 0.630240102 0.703012127 0.745831766 0.747503459 0.757321997 0.765611391 0.779968340 0.785371706 0.787309133 0.793927972 0.795929644 0.798838414 0.804343587 0.829226738 0.830087102 0.833440645 0.841263588 0.847050365 0.852876871 0.877652939 0.887720858 0.892850025 0.896707479 0.906951200 0.916694028 0.918742410 0.932109139 0.938237986 1.071000244 1.128958247 1.294282081</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.53280942" y3="0.58946576" z3="1.86755436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.22729871" y3="0.93913769" z3="2.64751827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.00269035" y3="0.80580856" z3="0.89544281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.61612684" y3="1.19725497" z3="1.93872647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.22042202" y3="-0.90054496" z3="2.00908589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.63199344" y3="-1.23584205" z3="1.13259238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.16571787" y3="-1.48028487" z3="1.9831897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.44470531" y3="-1.26714733" z3="3.27659336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.4749766" y3="-0.7350148" z3="3.28642058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.21366539" y3="-2.34591251" z3="3.26375812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20000597" y3="-0.95597077" z3="4.57676053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.18799228" y3="-1.44967151" z3="4.54089193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.35975086" y3="0.12860196" z3="4.68535827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46184345" y3="-1.48226846" z3="5.77611212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.82619981" y3="-1.08067885" z3="7.66886987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.20821803" y3="-1.79707117" z3="7.10184479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.16632391" y3="-1.65158804" z3="8.55342128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98823769" y3="0.11719795" z3="8.12386922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.64447115" y3="0.79436345" z3="8.70230959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.66316803" y3="0.70179702" z3="7.24114577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.2367217" y3="-0.25288798" z3="8.97603184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.00846533" y3="-1.16541587" z3="9.56056412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.41436059" y3="0.5446386" z3="9.72003477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54211916" y3="-0.45719254" z3="8.19770648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.3447642" y3="-0.67947518" z3="8.92468101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.82398424" y3="0.5002076" z3="7.71883677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.51446636" y3="-1.55583565" z3="7.1365508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.51587143" y3="-1.70127543" z3="6.69645701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.19155269" y3="-2.52143876" z3="7.56558971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.82604728" y3="-1.30946151" z3="6.31009901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.38251618" y3="-2.76568104" z3="5.89972619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.72468358" y3="-2.95776052" z3="6.97334299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.99938085" y3="-0.66206413" z3="6.80626588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.14106366" y3="0.41399857" z3="6.66647598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.13330283" y3="1.75985798" z3="7.96822299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.09505677" y3="2.10295156" z3="8.12437218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.79005226" y3="2.64555788" z3="8.00856966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.20229758" y3="1.34572722" z3="6.94743822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.544266" y3="0.73675659" z3="9.02455387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.58328383" y3="1.23435183" z3="10.00957962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.57638686" y3="0.39647483" z3="8.81948134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63626951" y3="-0.48687376" z3="9.15621525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.99760661" y3="-1.11487261" z3="9.99010731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.60881129" y3="-0.19479047" z3="9.43217424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.62470267" y3="-1.41436789" z3="7.95264488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.25825296" y3="-2.62197582" z3="8.11529459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.44128643" y3="-1.21144829" z3="7.2228698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5328,.5895,1.8676;-5.2273,.9391,2.6475;-5.0027,.8058,.8954;-3.6161,1.1973,1.9387;-4.2204,-.9005,2.0091;-3.632,-1.2358,1.1326;-5.1657,-1.4803,1.9832;-3.4447,-1.2671,3.2766;-2.475,-.735,3.2864;-3.2137,-2.3459,3.2638;-4.2,-.956,4.5768;-5.188,-1.4497,4.5409;-4.3598,.1286,4.6854;-3.4618,-1.4823,5.7761;-1.8262,-1.0807,7.6689;-1.2082,-1.7971,7.1018;-2.1663,-1.6516,8.5534;-.9882,.1172,8.1239;-1.6445,.7944,8.7023;-.6632,.7018,7.2411;.2367,-.2529,8.976;.0085,-1.1654,9.5606;.4144,.5446,9.72;1.5421,-.4572,8.1977;2.3448,-.6795,8.9247;1.824,.5002,7.7188;1.5145,-1.5558,7.1366;2.5159,-1.7013,6.6965;1.1916,-2.5214,7.5656;.826,-1.3095,6.3101;-3.3825,-2.7657,5.8997;-3.7247,-2.9578,6.9733;-2.9994,-.6621,6.8063;-3.1411,.414,6.6665;-5.1333,1.7599,7.9682;-4.0951,2.103,8.1244;-5.7901,2.6456,8.0086;-5.2023,1.3457,6.9474;-5.5443,.7368,9.0246;-5.5833,1.2344,10.0096;-6.5764,.3965,8.8195;-4.6363,-.4869,9.1562;-4.9976,-1.1149,9.9901;-3.6088,-.1948,9.4322;-4.6247,-1.4144,7.9526;-4.2583,-2.622,8.1153;-5.4413,-1.2114,7.2229;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257973273179</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">0.005087590483 0.000825638041 0.025944339499 0.008422265948</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">-0.102485100 -0.002307139 0.000082466 0.000195991 0.000265948 0.000477706 0.000919454 0.001132955 0.001318301 0.001680046 0.002084442 0.002992339 0.003273228 0.003732655 0.004468301 0.004963811 0.005902330 0.006332142 0.007536545 0.007722098 0.007907916 0.011385852 0.012854367 0.013887261 0.015354063 0.017106680 0.018033093 0.024237555 0.025186709 0.030849393 0.032814116 0.034345441 0.034560731 0.035989535 0.041035845 0.042881600 0.045266832 0.045695851 0.046924080 0.049692519 0.051582308 0.052080341 0.052258581 0.053298651 0.055059261 0.055524730 0.057144486 0.059194032 0.062365852 0.063825433 0.069113299 0.070343972 0.070470091 0.073672180 0.074929918 0.076511562 0.078323710 0.079916907 0.082709442 0.088492831 0.090321715 0.092858872 0.098801010 0.101950380 0.104145333 0.108996519 0.109804891 0.112238289 0.113786389 0.115372031 0.119344797 0.129922336 0.134142953 0.136261421 0.138126727 0.142261380 0.147674693 0.151817733 0.165279505 0.166841960 0.170183171 0.176390096 0.178651110 0.180656885 0.197096294 0.200217298 0.205962563 0.218460134 0.222576534 0.231441527 0.252625682 0.280986718 0.298558668 0.314892764 0.356570383 0.377320367 0.399266075 0.424066085 0.470040128 0.520938537 0.524965704 0.588459537 0.612683959 0.621921525 0.630327865 0.703086374 0.745857427 0.749112581 0.757326826 0.765641278 0.779973175 0.785376791 0.787309262 0.793927949 0.795923766 0.798838798 0.804361277 0.829233084 0.830119986 0.833446893 0.841263458 0.847050730 0.852897726 0.877649052 0.887723299 0.892849948 0.896708370 0.906955046 0.916694320 0.918757875 0.932108001 0.938237424 1.071013993 1.128958079 1.294282341</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.54228425" y3="0.5821157" z3="1.85920492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.22442319" y3="0.946782" z3="2.65031684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.02146826" y3="0.79547714" z3="0.88748445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.61251002" y3="1.18198868" z3="1.91381028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.23650895" y3="-0.90672073" z3="2.00376746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.64647888" y3="-1.23448351" z3="1.13568426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.17372245" y3="-1.48367616" z3="1.9700482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.46005029" y3="-1.27756862" z3="3.26850131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.48390373" y3="-0.75532298" z3="3.26865983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.23960973" y3="-2.35898624" z3="3.2589732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20155422" y3="-0.95009046" z3="4.57379798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.19964792" y3="-1.43183938" z3="4.55151371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.34604669" y3="0.13904757" z3="4.67859416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.45875112" y3="-1.47812021" z3="5.77023575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.82359301" y3="-1.08067656" z3="7.6652319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.20290382" y3="-1.7929631" z3="7.09649068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.16546402" y3="-1.65661334" z3="8.54564026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98864749" y3="0.11545568" z3="8.12909023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.64812973" y3="0.79016097" z3="8.70615714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.65953407" y3="0.70323827" z3="7.25035302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.23248971" y3="-0.25683245" z3="8.98591677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.00353602" y3="-1.17200919" z3="9.56487785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.40496903" y3="0.53719649" z3="9.7339868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54213576" y3="-0.45454225" z3="8.21319467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.34188704" y3="-0.67948698" z3="8.94227401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.82421571" y3="0.50588559" z3="7.74118789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.52126743" y3="-1.54667258" z3="7.14525655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.52465803" y3="-1.68558692" z3="6.706865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.20051335" y3="-2.51602311" z3="7.56707859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.83456545" y3="-1.29686094" z3="6.31844784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.37923254" y3="-2.76169179" z3="5.89159831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.72365395" y3="-2.95557225" z3="6.96509544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.9955721" y3="-0.65981535" z3="6.8017118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.13669861" y3="0.41658678" z3="6.6638759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.1245729" y3="1.76244655" z3="7.97358154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.08522403" y3="2.10215368" z3="8.13053892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.77893158" y3="2.64989172" z3="8.01777728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.19543537" y3="1.35247398" z3="6.95112787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.53762683" y3="0.73609738" z3="9.02618021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.57530415" y3="1.23007417" z3="10.01318931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.57062026" y3="0.39882527" z3="8.81988543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.6322203" y3="-0.4900959" z3="9.15331629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.99489325" y3="-1.12058285" z3="9.98485944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.60412065" y3="-0.20128195" z3="9.43065847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.6222506" y3="-1.41337163" z3="7.94647969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.25769525" y3="-2.62215737" z3="8.10567048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.43843735" y3="-1.20691552" z3="7.21716392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5423,.5821,1.8592;-5.2244,.9468,2.6503;-5.0215,.7955,.8875;-3.6125,1.182,1.9138;-4.2365,-.9067,2.0038;-3.6465,-1.2345,1.1357;-5.1737,-1.4837,1.97;-3.4601,-1.2776,3.2685;-2.4839,-.7553,3.2687;-3.2396,-2.359,3.259;-4.2016,-.9501,4.5738;-5.1996,-1.4318,4.5515;-4.346,.139,4.6786;-3.4588,-1.4781,5.7702;-1.8236,-1.0807,7.6652;-1.2029,-1.793,7.0965;-2.1655,-1.6566,8.5456;-.9886,.1155,8.1291;-1.6481,.7902,8.7062;-.6595,.7032,7.2504;.2325,-.2568,8.9859;.0035,-1.172,9.5649;.405,.5372,9.734;1.5421,-.4545,8.2132;2.3419,-.6795,8.9423;1.8242,.5059,7.7412;1.5213,-1.5467,7.1453;2.5247,-1.6856,6.7069;1.2005,-2.516,7.5671;.8346,-1.2969,6.3184;-3.3792,-2.7617,5.8916;-3.7237,-2.9556,6.9651;-2.9956,-.6598,6.8017;-3.1367,.4166,6.6639;-5.1246,1.7624,7.9736;-4.0852,2.1022,8.1305;-5.7789,2.6499,8.0178;-5.1954,1.3525,6.9511;-5.5376,.7361,9.0262;-5.5753,1.2301,10.0132;-6.5706,.3988,8.8199;-4.6322,-.4901,9.1533;-4.9949,-1.1206,9.9849;-3.6041,-.2013,9.4307;-4.6223,-1.4134,7.9465;-4.2577,-2.6222,8.1057;-5.4384,-1.2069,7.2172;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257943692363</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">0.006708820078 0.001090202683 0.031702017628 0.008421583966</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">-0.102485746 -0.003305822 0.000085988 0.000196401 0.000266575 0.000483295 0.000918859 0.001137107 0.001324181 0.001688592 0.002084284 0.003035777 0.003274288 0.003868464 0.004469757 0.004964554 0.005932638 0.006347995 0.007620849 0.007856526 0.008241548 0.011389214 0.012891160 0.013963654 0.015354438 0.017257536 0.018720003 0.024343933 0.025212576 0.030854175 0.032814063 0.034556826 0.035976076 0.036906084 0.041045787 0.042899404 0.045267912 0.045711558 0.046991889 0.049692399 0.051585882 0.052080486 0.052258476 0.053436700 0.055058865 0.055526948 0.057176907 0.059195889 0.062368757 0.063825152 0.069113706 0.070340677 0.070468612 0.073672401 0.074930164 0.076584040 0.078324818 0.079939838 0.082713836 0.088538710 0.090321688 0.092858285 0.098959807 0.101950209 0.104154962 0.109009089 0.109804912 0.112242664 0.113785953 0.115381282 0.119373450 0.130144461 0.134173184 0.136284879 0.138134606 0.142266452 0.147674137 0.152043741 0.165486103 0.166920093 0.170615489 0.176428813 0.178657912 0.180699557 0.197305292 0.200217029 0.206011517 0.218606246 0.222576287 0.231406908 0.252937932 0.280985626 0.298597758 0.314890930 0.356860980 0.377330323 0.399266509 0.424306500 0.471166160 0.521683659 0.525122680 0.592476022 0.613457902 0.621957405 0.630559016 0.703173141 0.745877714 0.751575721 0.757336975 0.765645432 0.779981097 0.785587044 0.787309222 0.793929617 0.796610052 0.798840680 0.804364973 0.829239742 0.830221665 0.833618399 0.841263323 0.847051048 0.852897643 0.877701533 0.887727062 0.892853272 0.896713666 0.906954838 0.916693983 0.918757329 0.932113227 0.938238636 1.071025432 1.128958319 1.294282737</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.54266348" y3="0.58067341" z3="1.85036931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.21489926" y3="0.94619786" z3="2.64507771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.03511984" y3="0.78929247" z3="0.88359964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.61548986" y3="1.17850445" z3="1.89376165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.24821079" y3="-0.91074811" z3="2.00094411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.67641829" y3="-1.26406322" z3="1.11711542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.20542446" y3="-1.47636142" z3="1.99267917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.46478716" y3="-1.28060725" z3="3.26286982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.48417621" y3="-0.76875325" z3="3.25604156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.25671072" y3="-2.36485648" z3="3.25717309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.1974682" y3="-0.94304158" z3="4.56900297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.19585921" y3="-1.41721483" z3="4.55024557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.33553988" y3="0.14542697" z3="4.67078558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.45584362" y3="-1.47430687" z3="5.76431892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.82133373" y3="-1.08195976" z3="7.66090944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.19745485" y3="-1.78925651" z3="7.08879057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.16415928" y3="-1.66474451" z3="8.53692115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99039684" y3="0.11377195" z3="8.13379727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.65337037" y3="0.78519521" z3="8.71098592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.65821133" y3="0.70610181" z3="7.2590735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.22773578" y3="-0.25934809" z3="8.99402264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.00148796" y3="-1.17676812" z3="9.5687855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.39500807" y3="0.53244103" z3="9.74519981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54109318" y3="-0.45157304" z3="8.2268108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.33778489" y3="-0.67844496" z3="8.95867936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.82350381" y3="0.51130025" z3="7.76064314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.52799336" y3="-1.53838317" z3="7.15381539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.53469975" y3="-1.67279511" z3="6.72071906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.20676304" y3="-2.51032524" z3="7.56917448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.84530981" y3="-1.28597959" z3="6.32363971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.37769703" y3="-2.75830042" z3="5.88306008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.72392359" y3="-2.95438159" z3="6.95558514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.99253474" y3="-0.65847106" z3="6.79759575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.13276038" y3="0.41830716" z3="6.66170046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.11605207" y3="1.76460606" z3="7.97890226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.07581308" y3="2.10103322" z3="8.1369315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.7680051" y3="2.65356275" z3="8.02668496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.18816661" y3="1.35884946" z3="6.95489979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.5318617" y3="0.73529548" z3="9.02758568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.56839222" y3="1.22569753" z3="10.01637687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.56572847" y3="0.40145066" z3="8.8199612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.62974363" y3="-0.49369999" z3="9.15067396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.99459276" y3="-1.12619718" z3="9.97977514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.60108778" y3="-0.20864471" z3="9.42978779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.62111142" y3="-1.41308245" z3="7.9410718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.2584067" y3="-2.62278163" z3="8.09694184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.4364731" y3="-1.20328028" z3="7.21186537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5427,.5807,1.8504;-5.2149,.9462,2.6451;-5.0351,.7893,.8836;-3.6155,1.1785,1.8938;-4.2482,-.9107,2.0009;-3.6764,-1.2641,1.1171;-5.2054,-1.4764,1.9927;-3.4648,-1.2806,3.2629;-2.4842,-.7688,3.256;-3.2567,-2.3649,3.2572;-4.1975,-.943,4.569;-5.1959,-1.4172,4.5502;-4.3355,.1454,4.6708;-3.4558,-1.4743,5.7643;-1.8213,-1.082,7.6609;-1.1975,-1.7893,7.0888;-2.1642,-1.6647,8.5369;-.9904,.1138,8.1338;-1.6534,.7852,8.711;-.6582,.7061,7.2591;.2277,-.2593,8.994;-.0015,-1.1768,9.5688;.395,.5324,9.7452;1.5411,-.4516,8.2268;2.3378,-.6784,8.9587;1.8235,.5113,7.7606;1.528,-1.5384,7.1538;2.5347,-1.6728,6.7207;1.2068,-2.5103,7.5692;.8453,-1.286,6.3236;-3.3777,-2.7583,5.8831;-3.7239,-2.9544,6.9556;-2.9925,-.6585,6.7976;-3.1328,.4183,6.6617;-5.1161,1.7646,7.9789;-4.0758,2.101,8.1369;-5.768,2.6536,8.0267;-5.1882,1.3588,6.9549;-5.5319,.7353,9.0276;-5.5684,1.2257,10.0164;-6.5657,.4015,8.82;-4.6297,-.4937,9.1507;-4.9946,-1.1262,9.9798;-3.6011,-.2086,9.4298;-4.6211,-1.4131,7.9411;-4.2584,-2.6228,8.0969;-5.4365,-1.2033,7.2119;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257938795998</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">0.007161129106 0.001107724939 0.023582105722 0.008419506615</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">-0.102488157 -0.002862692 0.000090072 0.000198286 0.000266832 0.000485934 0.000918898 0.001136916 0.001324447 0.001691041 0.002092762 0.003078066 0.003274100 0.003922685 0.004469814 0.004969599 0.006078929 0.006407647 0.007620723 0.007870871 0.008230015 0.011388768 0.012899910 0.013959264 0.015355294 0.017327570 0.019236185 0.024422808 0.025214074 0.030858544 0.032814081 0.034557044 0.035977126 0.039542167 0.041070383 0.042935815 0.045274858 0.045727026 0.047093722 0.049692164 0.051588419 0.052080494 0.052259447 0.053795577 0.055058711 0.055525240 0.057172240 0.059193770 0.062364436 0.063825619 0.069115076 0.070342114 0.070472831 0.073671625 0.074944007 0.076645061 0.078324827 0.079976414 0.082721989 0.088646647 0.090321936 0.092862789 0.099366216 0.101950082 0.104177287 0.109023968 0.109804881 0.112307881 0.113785386 0.115397423 0.119405602 0.130294261 0.134233663 0.136292213 0.138143005 0.142275317 0.147678568 0.152300346 0.165548052 0.166939742 0.170856296 0.176462122 0.178657397 0.180697257 0.197404860 0.200217085 0.206042734 0.218602279 0.222747136 0.231568528 0.253518171 0.281079766 0.298649864 0.314971756 0.357490728 0.377351403 0.399282447 0.424308464 0.471912828 0.522103065 0.525259912 0.595156872 0.614251855 0.621988523 0.630744641 0.703209076 0.745881247 0.753276123 0.757354379 0.765647906 0.779981929 0.786250966 0.787309464 0.793934932 0.798812213 0.800549013 0.804372272 0.829239548 0.830460137 0.834443244 0.841262976 0.847052481 0.852917572 0.877781186 0.887728000 0.892853385 0.896713275 0.906997996 0.916694105 0.918765581 0.932138804 0.938238570 1.071026312 1.128958293 1.294282523</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.55244824" y3="0.57324936" z3="1.84101165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.21832788" y3="0.95556938" z3="2.63533199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.03911318" y3="0.78650288" z3="0.87626841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.61537061" y3="1.15956462" z3="1.87765828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.26995883" y3="-0.92068213" z3="1.99687909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.70000039" y3="-1.26961498" z3="1.12164984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.21912764" y3="-1.48200893" z3="1.98647123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.47885325" y3="-1.28939653" z3="3.25441259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.49440044" y3="-0.78342671" z3="3.23443841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.27606335" y3="-2.372969" z3="3.25391728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.19642494" y3="-0.93704132" z3="4.56595254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.20308039" y3="-1.39935234" z3="4.55770458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.31994421" y3="0.15502377" z3="4.66363028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.45287115" y3="-1.47062521" z3="5.75911956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.81796776" y3="-1.08292936" z3="7.65591208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.19081456" y3="-1.78439055" z3="7.07984589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.1603201" y3="-1.67256954" z3="8.52741255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99165882" y3="0.11236267" z3="8.13838842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.65838653" y3="0.77932032" z3="8.71664544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.65727085" y3="0.71027914" z3="7.26815834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.22292274" y3="-0.26337403" z3="9.00276069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.00812204" y3="-1.18660609" z3="9.56926939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.38390818" y3="0.52341953" z3="9.76196013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54115997" y3="-0.44713847" z3="8.24130897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.33411914" y3="-0.6765497" z3="8.97661709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.82426426" y3="0.51947879" z3="7.78247645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.5360087" y3="-1.52836942" z3="7.16247286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.54462334" y3="-1.65978646" z3="6.73413152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.21400522" y3="-2.50276444" z3="7.57151457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.85697554" y3="-1.27340842" z3="6.33041481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.37612702" y3="-2.75479514" z3="5.87563924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.72374379" y3="-2.95226244" z3="6.94777022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.98890408" y3="-0.65705849" z3="6.79383828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.12790737" y3="0.42006433" z3="6.6597093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.10568924" y3="1.76660493" z3="7.98405215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.06464727" y3="2.09963911" z3="8.14367345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.75520693" y3="2.65705589" z3="8.03460371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.17832947" y3="1.36458702" z3="6.95874462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.52496376" y3="0.73504128" z3="9.02898417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.56073237" y3="1.22220016" z3="10.01932146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.55963058" y3="0.40488604" z3="8.81977752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.62657436" y3="-0.49690891" z3="9.14860771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.99439394" y3="-1.13108058" z3="9.97510277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.5974603" y3="-0.216043" z3="9.42993783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.6189117" y3="-1.41228281" z3="7.9360371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.25801846" y3="-2.62303408" z3="8.08848792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.43370532" y3="-1.19904288" z3="7.2073295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5524,.5732,1.841;-5.2183,.9556,2.6353;-5.0391,.7865,.8763;-3.6154,1.1596,1.8777;-4.27,-.9207,1.9969;-3.7,-1.2696,1.1216;-5.2191,-1.482,1.9865;-3.4789,-1.2894,3.2544;-2.4944,-.7834,3.2344;-3.2761,-2.373,3.2539;-4.1964,-.937,4.566;-5.2031,-1.3994,4.5577;-4.3199,.155,4.6636;-3.4529,-1.4706,5.7591;-1.818,-1.0829,7.6559;-1.1908,-1.7844,7.0798;-2.1603,-1.6726,8.5274;-.9917,.1124,8.1384;-1.6584,.7793,8.7166;-.6573,.7103,7.2682;.2229,-.2634,9.0028;-.0081,-1.1866,9.5693;.3839,.5234,9.762;1.5412,-.4471,8.2413;2.3341,-.6765,8.9766;1.8243,.5195,7.7825;1.536,-1.5284,7.1625;2.5446,-1.6598,6.7341;1.214,-2.5028,7.5715;.857,-1.2734,6.3304;-3.3761,-2.7548,5.8756;-3.7237,-2.9523,6.9478;-2.9889,-.6571,6.7938;-3.1279,.4201,6.6597;-5.1057,1.7666,7.9841;-4.0646,2.0996,8.1437;-5.7552,2.6571,8.0346;-5.1783,1.3646,6.9587;-5.525,.735,9.029;-5.5607,1.2222,10.0193;-6.5596,.4049,8.8198;-4.6266,-.4969,9.1486;-4.9944,-1.1311,9.9751;-3.5975,-.216,9.4299;-4.6189,-1.4123,7.936;-4.258,-2.623,8.0885;-5.4337,-1.199,7.2073;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257950876201</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">0.006062067735 0.000840844875 0.027116192779 0.008414943274</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">-0.102488380 -0.001708943 0.000093201 0.000202795 0.000267327 0.000497188 0.000920522 0.001136966 0.001327570 0.001698859 0.002107199 0.003114701 0.003274059 0.003927702 0.004470574 0.004970271 0.006145038 0.006465231 0.007623426 0.007878411 0.008247827 0.011389601 0.012899638 0.013974885 0.015355848 0.017347277 0.019443125 0.024465382 0.025213783 0.030859006 0.032814074 0.034558031 0.035977155 0.040689505 0.041176213 0.043008922 0.045277713 0.045743958 0.047166130 0.049694602 0.051591803 0.052081660 0.052259270 0.054050823 0.055059668 0.055529521 0.057213374 0.059195832 0.062383138 0.063826204 0.069112659 0.070356724 0.070477089 0.073671605 0.074962292 0.076676174 0.078324089 0.079987791 0.082726930 0.088734749 0.090323627 0.092871891 0.099953950 0.101950057 0.104201958 0.109037728 0.109804968 0.112400517 0.113786581 0.115416630 0.119441775 0.130368606 0.134326058 0.136294138 0.138147502 0.142276744 0.147684224 0.152392549 0.165549522 0.166941094 0.170860616 0.176462873 0.178661151 0.180727391 0.197416952 0.200217322 0.206058458 0.218607280 0.222795109 0.231760672 0.253718189 0.281106671 0.298676985 0.314990401 0.357814994 0.377383404 0.399307553 0.424322702 0.472171738 0.522280592 0.525325669 0.596299280 0.614739967 0.621990148 0.630760269 0.703215182 0.745881272 0.754225116 0.757368417 0.765660021 0.780028723 0.786710557 0.787309899 0.793936813 0.798823388 0.804269851 0.805045362 0.829253725 0.830592781 0.835431779 0.841264004 0.847060360 0.852924668 0.877783617 0.887727816 0.892853670 0.896718267 0.907137446 0.916696982 0.918772235 0.932137361 0.938243872 1.071037596 1.128958431 1.294282565</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.55659283" y3="0.56965372" z3="1.83248793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.20975731" y3="0.95642905" z3="2.63434967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.06066593" y3="0.77768472" z3="0.87111645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.61690203" y3="1.15096527" z3="1.85500253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.28280186" y3="-0.92404056" z3="1.99354487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.72711659" y3="-1.29082461" z3="1.10881514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.24429118" y3="-1.47599662" z3="2.00081237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.48728537" y3="-1.29335671" z3="3.24725881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.49904789" y3="-0.79732288" z3="3.21958402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.29714171" y3="-2.38123624" z3="3.25174986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.19404033" y3="-0.92891779" z3="4.56086398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.20355359" y3="-1.38253076" z3="4.56024181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.30900968" y3="0.16289046" z3="4.65583081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.44901202" y3="-1.46570565" z3="5.75248768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.81618759" y3="-1.08289873" z3="7.65388276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.18698544" y3="-1.7818431" z3="7.07841499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.16097565" y3="-1.67459036" z3="8.52213668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99196694" y3="0.11037875" z3="8.14259987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.66143803" y3="0.77632209" z3="8.71785205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.6536752" y3="0.70920226" z3="7.27521248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.21879864" y3="-0.26660415" z3="9.01208982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.01217827" y3="-1.19110457" z3="9.57436466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.37475225" y3="0.51741167" z3="9.77348411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54094835" y3="-0.44430147" z3="8.25670088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.33114096" y3="-0.67540349" z3="8.99409835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.82355061" y3="0.52498948" z3="7.80389518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54290143" y3="-1.51969214" z3="7.1721618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.55311385" y3="-1.64471573" z3="6.74579442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.22342663" y3="-2.49773638" z3="7.57445018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.86564201" y3="-1.26184511" z3="6.34006665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.37272717" y3="-2.75014272" z3="5.8659702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.72218994" y3="-2.95006465" z3="6.9376699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.98532025" y3="-0.65499167" z3="6.789737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.12328943" y3="0.42252885" z3="6.65780411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.09492588" y3="1.76821562" z3="7.98896506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.0524557" y3="2.09611767" z3="8.15108458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.74079034" y3="2.66138163" z3="8.04293074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.16859983" y3="1.37101249" z3="6.96167814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.51920511" y3="0.73350421" z3="9.02901073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.55502199" y3="1.21662977" z3="10.02145009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.5545964" y3="0.40740798" z3="8.81663571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.62483089" y3="-0.50172688" z3="9.14522908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.99627675" y3="-1.13835303" z3="9.96834734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.59542832" y3="-0.22535868" z3="9.43009371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.61707338" y3="-1.41232828" z3="7.92912253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.25740635" y3="-2.62401941" z3="8.07784375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.43099561" y3="-1.19573603" z3="7.20042834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5566,.5697,1.8325;-5.2098,.9564,2.6343;-5.0607,.7777,.8711;-3.6169,1.151,1.855;-4.2828,-.924,1.9935;-3.7271,-1.2908,1.1088;-5.2443,-1.476,2.0008;-3.4873,-1.2934,3.2473;-2.499,-.7973,3.2196;-3.2971,-2.3812,3.2517;-4.194,-.9289,4.5609;-5.2036,-1.3825,4.5602;-4.309,.1629,4.6558;-3.449,-1.4657,5.7525;-1.8162,-1.0829,7.6539;-1.187,-1.7818,7.0784;-2.161,-1.6746,8.5221;-.992,.1104,8.1426;-1.6614,.7763,8.7179;-.6537,.7092,7.2752;.2188,-.2666,9.0121;-.0122,-1.1911,9.5744;.3748,.5174,9.7735;1.5409,-.4443,8.2567;2.3311,-.6754,8.9941;1.8236,.525,7.8039;1.5429,-1.5197,7.1722;2.5531,-1.6447,6.7458;1.2234,-2.4977,7.5745;.8656,-1.2618,6.3401;-3.3727,-2.7501,5.866;-3.7222,-2.9501,6.9377;-2.9853,-.655,6.7897;-3.1233,.4225,6.6578;-5.0949,1.7682,7.989;-4.0525,2.0961,8.1511;-5.7408,2.6614,8.0429;-5.1686,1.371,6.9617;-5.5192,.7335,9.029;-5.555,1.2166,10.0215;-6.5546,.4074,8.8166;-4.6248,-.5017,9.1452;-4.9963,-1.1384,9.9683;-3.5954,-.2254,9.4301;-4.6171,-1.4123,7.9291;-4.2574,-2.624,8.0778;-5.431,-1.1957,7.2004;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257949841696</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">0.005280972686 0.000621209628 0.026847000635 0.008450383496</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">-0.102488140 -0.000912838 0.000098559 0.000202771 0.000268700 0.000500789 0.000923698 0.001137747 0.001354388 0.001713462 0.002143555 0.003133958 0.003273809 0.003929358 0.004470895 0.004970313 0.006171588 0.006499604 0.007630767 0.007880350 0.008298668 0.011389991 0.012919066 0.014005599 0.015355754 0.017348812 0.019470278 0.024481197 0.025213644 0.030859909 0.032814046 0.034560060 0.035978273 0.040890676 0.041348805 0.043070576 0.045277720 0.045760261 0.047203500 0.049698554 0.051593019 0.052083269 0.052259203 0.054181088 0.055063994 0.055528487 0.057245484 0.059206380 0.062423029 0.063835502 0.069114383 0.070354681 0.070478700 0.073670390 0.074966536 0.076691035 0.078325242 0.079991990 0.082732259 0.088777472 0.090324823 0.092878482 0.100446286 0.101949800 0.104214293 0.109059680 0.109805145 0.112445839 0.113787771 0.115428833 0.119459608 0.130404550 0.134414066 0.136294558 0.138152665 0.142279608 0.147689764 0.152409195 0.165551831 0.166945561 0.170860553 0.176462224 0.178664943 0.180751066 0.197417795 0.200217900 0.206060777 0.218602313 0.222860327 0.232122525 0.253800246 0.281131058 0.298699924 0.315026812 0.357929171 0.377389938 0.399320058 0.424342630 0.472176040 0.522319967 0.525336490 0.596581658 0.614895739 0.621990244 0.630761983 0.703233825 0.745881275 0.754416909 0.757368725 0.765662904 0.780100669 0.786904225 0.787311779 0.793939942 0.798824641 0.804345051 0.808197286 0.829279889 0.830684027 0.836019615 0.841264293 0.847072563 0.852932376 0.877787097 0.887745062 0.892853388 0.896727344 0.907203972 0.916696777 0.918773425 0.932142620 0.938264200 1.071044096 1.128958464 1.294282842</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.55128467" y3="0.57440699" z3="1.84186752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.21505101" y3="0.95271524" z3="2.63893849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.04568835" y3="0.78459168" z3="0.87749425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.61638142" y3="1.16278134" z3="1.87613522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.26677754" y3="-0.91820014" z3="1.99745264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.70026959" y3="-1.27301677" z3="1.1171477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.22124756" y3="-1.47854898" z3="1.99255336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.47677748" y3="-1.28728436" z3="3.25503238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.49291267" y3="-0.78184424" z3="3.23692099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.27556166" y3="-2.37235363" z3="3.2545421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.19588835" y3="-0.93638928" z3="4.56550384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.20077794" y3="-1.39997931" z3="4.55629445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.32160826" y3="0.15429465" z3="4.66391396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.45238306" y3="-1.47028938" z3="5.75892282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.81869388" y3="-1.08244091" z3="7.65766248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.19231403" y3="-1.78575534" z3="7.08397203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.16217368" y3="-1.66924768" z3="8.53007935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99102948" y3="0.1121987" z3="8.13782296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.65706933" y3="0.78093877" z3="8.71420029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.65619536" y3="0.7076324" z3="7.26653487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.22353005" y3="-0.26297412" z3="9.002548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.00678541" y3="-1.18449759" z3="9.57059412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.38513102" y3="0.52461761" z3="9.75954521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54125415" y3="-0.44772724" z3="8.24103764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.33472475" y3="-0.67659478" z3="8.97570292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.82374957" y3="0.51838676" z3="7.78139256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.53544341" y3="-1.52921329" z3="7.16267247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.54355714" y3="-1.65959365" z3="6.732852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.2149694" y3="-2.50390395" z3="7.57203299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.85530186" y3="-1.27444723" z3="6.33175685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.37525777" y3="-2.75446343" z3="5.87515865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.72302905" y3="-2.95226144" z3="6.94732769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.98895202" y3="-0.65692734" z3="6.79412282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.12800437" y3="0.42019539" z3="6.66007196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.10521628" y3="1.76626379" z3="7.98349923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.06390697" y3="2.09838281" z3="8.14392538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.75407478" y3="2.65733931" z3="8.0339281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.17768912" y3="1.36460086" z3="6.95793784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.52578449" y3="0.73452655" z3="9.02788736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.56232048" y3="1.22146698" z3="10.0183692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.56035655" y3="0.40463307" z3="8.81757195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.62775375" y3="-0.49763738" z3="9.14811534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.99639528" y3="-1.13197576" z3="9.9741742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.59880775" y3="-0.21704156" z3="9.43047395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.61914755" y3="-1.41279706" z3="7.9354011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.25784173" y3="-2.62343564" z3="8.08789541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.4337367" y3="-1.19979414" z3="7.2063652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5513,.5744,1.8419;-5.2151,.9527,2.6389;-5.0457,.7846,.8775;-3.6164,1.1628,1.8761;-4.2668,-.9182,1.9975;-3.7003,-1.273,1.1171;-5.2212,-1.4785,1.9926;-3.4768,-1.2873,3.255;-2.4929,-.7818,3.2369;-3.2756,-2.3724,3.2545;-4.1959,-.9364,4.5655;-5.2008,-1.4,4.5563;-4.3216,.1543,4.6639;-3.4524,-1.4703,5.7589;-1.8187,-1.0824,7.6577;-1.1923,-1.7858,7.084;-2.1622,-1.6692,8.5301;-.991,.1122,8.1378;-1.6571,.7809,8.7142;-.6562,.7076,7.2665;.2235,-.263,9.0025;-.0068,-1.1845,9.5706;.3851,.5246,9.7595;1.5413,-.4477,8.241;2.3347,-.6766,8.9757;1.8237,.5184,7.7814;1.5354,-1.5292,7.1627;2.5436,-1.6596,6.7329;1.215,-2.5039,7.572;.8553,-1.2744,6.3318;-3.3753,-2.7545,5.8752;-3.723,-2.9523,6.9473;-2.989,-.6569,6.7941;-3.128,.4202,6.6601;-5.1052,1.7663,7.9835;-4.0639,2.0984,8.1439;-5.7541,2.6573,8.0339;-5.1777,1.3646,6.9579;-5.5258,.7345,9.0279;-5.5623,1.2215,10.0184;-6.5604,.4046,8.8176;-4.6278,-.4976,9.1481;-4.9964,-1.132,9.9742;-3.5988,-.217,9.4305;-4.6191,-1.4128,7.9354;-4.2578,-2.6234,8.0879;-5.4337,-1.1998,7.2064;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257978065867</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">0.001256334057 0.000173743414 0.024401437823 0.008433119490</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">-0.102487989 -0.002049016 0.000035008 0.000109587 0.000231962 0.000316466 0.000929242 0.001146729 0.001294675 0.001527794 0.002064254 0.002839612 0.003273966 0.003918551 0.004468556 0.004969615 0.005656355 0.006337801 0.007629221 0.007852318 0.008370411 0.011391257 0.012991747 0.014070246 0.015350657 0.017290092 0.018973025 0.024454353 0.025211834 0.030856294 0.032814018 0.034563803 0.035970872 0.040817287 0.041205101 0.043142124 0.045276537 0.045812150 0.047212159 0.049715911 0.051591580 0.052084853 0.052260227 0.054427006 0.055083725 0.055529415 0.057294907 0.059284434 0.062631380 0.063936827 0.069165645 0.070409130 0.070501653 0.073666447 0.074962330 0.076763841 0.078335339 0.080002423 0.082753348 0.088873094 0.090323424 0.092899503 0.101766917 0.101954077 0.104227760 0.109146074 0.109805751 0.112624542 0.113802546 0.115469706 0.119525036 0.130574926 0.134658725 0.136315528 0.138174323 0.142293430 0.147693118 0.152387602 0.165584968 0.166975339 0.170856704 0.176473673 0.178698043 0.180901318 0.197411131 0.200227088 0.206072859 0.218722551 0.222990472 0.233973500 0.254021979 0.281212346 0.298816840 0.315133531 0.358346451 0.377410501 0.399366601 0.424387389 0.472095696 0.522446115 0.525383142 0.597594026 0.615350005 0.621992213 0.630780057 0.703348710 0.745882929 0.754713127 0.757367345 0.765665988 0.780321275 0.787271551 0.787350390 0.793947967 0.798825998 0.804367781 0.816799101 0.829378345 0.830894925 0.839385896 0.841266086 0.847202763 0.852987303 0.877850869 0.887858878 0.892853619 0.896779005 0.907368256 0.916703263 0.918790689 0.932164639 0.938458969 1.071080877 1.128958887 1.294284749</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.56000619" y3="0.57613212" z3="1.84613528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.21143238" y3="0.95840248" z3="2.65453525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.06864171" y3="0.78026606" z3="0.8887704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.6236166" y3="1.16779035" z3="1.86096102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.2732219" y3="-0.91667294" z3="2.0038578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.71483961" y3="-1.27193212" z3="1.11988467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.22637031" y3="-1.47727638" z3="2.01013764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.47001489" y3="-1.28018152" z3="3.25681669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.48772895" y3="-0.76874011" z3="3.23297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.26081003" y3="-2.36152656" z3="3.25346788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.18577957" y3="-0.93456312" z3="4.57054474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.19011574" y3="-1.39999207" z3="4.56066974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.31328601" y3="0.15634917" z3="4.67096351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.44184066" y3="-1.46922279" z3="5.76270778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.8199464" y3="-1.0796225" z3="7.67113897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.19738249" y3="-1.7941127" z3="7.10789617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.16822979" y3="-1.65285392" z3="8.55016051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98546738" y3="0.11507665" z3="8.13619319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.64716487" y3="0.7934732" z3="8.70592645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.64947006" y3="0.69873122" z3="7.25787456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.22984687" y3="-0.25778578" z3="9.00055008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.00106416" y3="-1.17623056" z3="9.57371642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.39439943" y3="0.53331616" z3="9.75338354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54435426" y3="-0.45000978" z3="8.23643832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.33958199" y3="-0.67857382" z3="8.96947189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.82788801" y3="0.51306212" z3="7.77162412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.53172977" y3="-1.53537115" z3="7.16297299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.53660838" y3="-1.6654691" z3="6.72625731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.21655768" y3="-2.50903157" z3="7.57774867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.84509299" y3="-1.28441828" z3="6.33653306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.36158764" y3="-2.75348059" z3="5.87623867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.71532531" y3="-2.95410641" z3="6.94688739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.98557318" y3="-0.6564075" z3="6.80095257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.12670036" y3="0.4204071" z3="6.66749071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.10047154" y3="1.76503101" z3="7.97812002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.05812014" y3="2.09081613" z3="8.14771021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.74447879" y3="2.65985658" z3="8.02710447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.16810963" y3="1.36794855" z3="6.95019823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.53461565" y3="0.73072284" z3="9.01557111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.58056509" y3="1.21499199" z3="10.00705237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.56788914" y3="0.40327852" z3="8.79317051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.640463" y3="-0.50346441" z3="9.14314603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.01875623" y3="-1.13831822" z3="9.96502759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.61335351" y3="-0.22517991" z3="9.43604834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.62134996" y3="-1.41775596" z3="7.93019999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.25780855" y3="-2.62742789" z3="8.08425061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.43194599" y3="-1.20658732" z3="7.19587438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.56,.5761,1.8461;-5.2114,.9584,2.6545;-5.0686,.7803,.8888;-3.6236,1.1678,1.861;-4.2732,-.9167,2.0039;-3.7148,-1.2719,1.1199;-5.2264,-1.4773,2.0101;-3.47,-1.2802,3.2568;-2.4877,-.7687,3.233;-3.2608,-2.3615,3.2535;-4.1858,-.9346,4.5705;-5.1901,-1.4,4.5607;-4.3133,.1563,4.671;-3.4418,-1.4692,5.7627;-1.8199,-1.0796,7.6711;-1.1974,-1.7941,7.1079;-2.1682,-1.6529,8.5502;-.9855,.1151,8.1362;-1.6472,.7935,8.7059;-.6495,.6987,7.2579;.2298,-.2578,9.0006;-.0011,-1.1762,9.5737;.3944,.5333,9.7534;1.5444,-.45,8.2364;2.3396,-.6786,8.9695;1.8279,.5131,7.7716;1.5317,-1.5354,7.163;2.5366,-1.6655,6.7263;1.2166,-2.509,7.5777;.8451,-1.2844,6.3365;-3.3616,-2.7535,5.8762;-3.7153,-2.9541,6.9469;-2.9856,-.6564,6.801;-3.1267,.4204,6.6675;-5.1005,1.765,7.9781;-4.0581,2.0908,8.1477;-5.7445,2.6599,8.0271;-5.1681,1.3679,6.9502;-5.5346,.7307,9.0156;-5.5806,1.215,10.0071;-6.5679,.4033,8.7932;-4.6405,-.5035,9.1431;-5.0188,-1.1383,9.965;-3.6134,-.2252,9.436;-4.6213,-1.4178,7.9302;-4.2578,-2.6274,8.0843;-5.4319,-1.2066,7.1959;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257951794970</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">0.003034545958 0.000679176485 0.028056806778 0.008422586255</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">-0.102487595 -0.000492184 0.000010083 0.000110568 0.000232058 0.000440258 0.000965802 0.001154374 0.001402553 0.001744518 0.002165290 0.003159074 0.003324833 0.003953765 0.004470905 0.004976567 0.005746937 0.006338544 0.007630060 0.007852510 0.008379633 0.011392088 0.012996016 0.014075231 0.015351789 0.017291380 0.018985615 0.024454628 0.025212163 0.030856360 0.032814011 0.034564766 0.035972233 0.040836548 0.041209423 0.043144045 0.045278194 0.045822390 0.047224081 0.049716106 0.051597982 0.052086195 0.052261151 0.054424757 0.055086241 0.055533412 0.057295182 0.059292326 0.062654352 0.063936380 0.069192230 0.070417420 0.070506590 0.073669031 0.074963613 0.076776539 0.078335836 0.080006222 0.082753840 0.088873757 0.090326735 0.092901453 0.101952970 0.102044356 0.104261377 0.109175215 0.109806678 0.112626217 0.113804151 0.115484070 0.119531937 0.130658474 0.134731120 0.136328508 0.138184948 0.142294392 0.147693384 0.152387447 0.165624130 0.166983527 0.170895853 0.176474303 0.178705833 0.180902434 0.197415081 0.200234877 0.206078448 0.218726699 0.223028869 0.234368448 0.254054505 0.281299710 0.298831308 0.315182229 0.358588259 0.377422714 0.399381099 0.424392308 0.472214341 0.522455379 0.525386360 0.597716605 0.615577140 0.621993938 0.630848624 0.703350377 0.745907679 0.755403301 0.757420417 0.765676429 0.780332465 0.787288129 0.787366931 0.793951858 0.798843724 0.804382126 0.817515790 0.829378771 0.831130832 0.839484846 0.841310684 0.847203009 0.852997605 0.878142129 0.887861435 0.892853229 0.896780028 0.907535088 0.916704820 0.918791645 0.932442862 0.938468173 1.071081795 1.128985519 1.294284736</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.56938593" y3="0.57633574" z3="1.85787058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.23226383" y3="0.94047899" z3="2.65828236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.07462685" y3="0.78370133" z3="0.89881174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.64595676" y3="1.17702015" z3="1.88901783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.26290217" y3="-0.91108009" z3="2.00834361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.69870969" y3="-1.25727315" z3="1.12429154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.20980302" y3="-1.48220591" z3="2.00880836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.46330495" y3="-1.27351978" z3="3.26144374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.48592755" y3="-0.75606103" z3="3.24193279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.25122311" y3="-2.35771999" z3="3.25881331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.18333083" y3="-0.93238677" z3="4.57516475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.18706719" y3="-1.40139445" z3="4.56494227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.31465744" y3="0.15748801" z3="4.67973555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.4378677" y3="-1.46754123" z3="5.76699887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.81685047" y3="-1.07886133" z3="7.67636037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.19578187" y3="-1.7950392" z3="7.1114559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.16564952" y3="-1.65291957" z3="8.55682395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98042206" y3="0.11747157" z3="8.14196579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.63933664" y3="0.79329919" z3="8.7196776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.64906336" y3="0.7059032" z3="7.26315912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.23920481" y3="-0.25696429" z3="8.99882412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.00913425" y3="-1.17172348" z3="9.57758478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.41246692" y3="0.53678089" z3="9.7462564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54838246" y3="-0.45634727" z3="8.22681292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.3470301" y3="-0.68402021" z3="8.95601354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.83258903" y3="0.50445558" z3="7.75682926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.52735607" y3="-1.54625662" z3="7.15695839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.53174409" y3="-1.68486367" z3="6.72043215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.20492594" y3="-2.51620875" z3="7.57678052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.84171037" y3="-1.29477796" z3="6.32841294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.35605198" y3="-2.75177422" z3="5.8805774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.70933428" y3="-2.95272739" z3="6.95111097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.9819021" y3="-0.65484186" z3="6.80584728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.12359821" y3="0.42208997" z3="6.67378691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.10677522" y3="1.76411128" z3="7.96683124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.06788072" y3="2.09478307" z3="8.14407762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.75490215" y3="2.65543813" z3="8.00914019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.16351961" y3="1.36530967" z3="6.93932183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.54527004" y3="0.73078296" z3="9.00250203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.60162262" y3="1.2168864" z3="9.99234987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.57514509" y3="0.39921051" z3="8.7725921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64794601" y3="-0.49980493" z3="9.13955232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02932718" y3="-1.13209704" z3="9.96148678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.62357036" y3="-0.21761662" z3="9.4367887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.61991018" y3="-1.41810518" z3="7.92996873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.25258196" y3="-2.62609675" z3="8.08821652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.42855945" y3="-1.21198062" z3="7.19239631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5694,.5763,1.8579;-5.2323,.9405,2.6583;-5.0746,.7837,.8988;-3.646,1.177,1.889;-4.2629,-.9111,2.0083;-3.6987,-1.2573,1.1243;-5.2098,-1.4822,2.0088;-3.4633,-1.2735,3.2614;-2.4859,-.7561,3.2419;-3.2512,-2.3577,3.2588;-4.1833,-.9324,4.5752;-5.1871,-1.4014,4.5649;-4.3147,.1575,4.6797;-3.4379,-1.4675,5.767;-1.8169,-1.0789,7.6764;-1.1958,-1.795,7.1115;-2.1656,-1.6529,8.5568;-.9804,.1175,8.142;-1.6393,.7933,8.7197;-.6491,.7059,7.2632;.2392,-.257,8.9988;.0091,-1.1717,9.5776;.4125,.5368,9.7463;1.5484,-.4563,8.2268;2.347,-.684,8.956;1.8326,.5045,7.7568;1.5274,-1.5463,7.157;2.5317,-1.6849,6.7204;1.2049,-2.5162,7.5768;.8417,-1.2948,6.3284;-3.3561,-2.7518,5.8806;-3.7093,-2.9527,6.9511;-2.9819,-.6548,6.8058;-3.1236,.4221,6.6738;-5.1068,1.7641,7.9668;-4.0679,2.0948,8.1441;-5.7549,2.6554,8.0091;-5.1635,1.3653,6.9393;-5.5453,.7308,9.0025;-5.6016,1.2169,9.9923;-6.5751,.3992,8.7726;-4.6479,-.4998,9.1396;-5.0293,-1.1321,9.9615;-3.6236,-.2176,9.4368;-4.6199,-1.4181,7.93;-4.2526,-2.6261,8.0882;-5.4286,-1.212,7.1924;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257953861330</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">0.003389565480 0.000654212400 0.026649167485 0.008423334151</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">-0.102488084 -0.001698733 0.000088153 0.000214656 0.000241042 0.000635064 0.000963776 0.001190122 0.001387606 0.001705404 0.002131378 0.003235253 0.003564662 0.004261727 0.004507989 0.004991008 0.005900646 0.006351433 0.007629688 0.007853638 0.008429042 0.011392129 0.012997184 0.014098225 0.015354061 0.017291541 0.019026234 0.024460307 0.025226627 0.030860676 0.032814476 0.034568625 0.035971777 0.040920316 0.041314491 0.043152852 0.045278309 0.045833173 0.047287622 0.049716634 0.051597551 0.052086012 0.052261620 0.054474925 0.055087929 0.055543674 0.057317096 0.059292608 0.062658918 0.063955290 0.069230390 0.070435800 0.070503771 0.073726383 0.074975179 0.076780098 0.078337881 0.080016777 0.082761493 0.088875904 0.090327156 0.092903607 0.101952161 0.102415729 0.104347571 0.109212660 0.109809064 0.112660870 0.113804885 0.115496057 0.119584869 0.130753760 0.134767437 0.136351113 0.138184537 0.142295180 0.147695494 0.152406212 0.165700748 0.167051760 0.170940922 0.176533311 0.178720460 0.181033373 0.197415208 0.200244498 0.206122035 0.218748714 0.223127310 0.234927175 0.254269590 0.281327571 0.298904841 0.315287403 0.359307598 0.377433759 0.399384636 0.424488439 0.472561919 0.522459574 0.525386808 0.597719425 0.615845480 0.621996302 0.631047205 0.703367231 0.745941377 0.755675422 0.757429150 0.765696711 0.780367646 0.787294795 0.787367768 0.793953529 0.798870338 0.804382192 0.817677791 0.829382696 0.831333245 0.839595930 0.841322371 0.847209973 0.852998963 0.879018926 0.887900002 0.892853777 0.896781841 0.907581350 0.916720073 0.918804354 0.932583985 0.938485073 1.071087575 1.128985518 1.294285599</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.56587351" y3="0.58277119" z3="1.86687821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.23262015" y3="0.95137679" z3="2.67059224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.06558632" y3="0.78795793" z3="0.90513714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.63649459" y3="1.18647666" z3="1.89692855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.25481129" y3="-0.90699131" z3="2.01444788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.6827243" y3="-1.24644217" z3="1.1317375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.19819285" y3="-1.48574464" z3="2.0084655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.45565984" y3="-1.26600004" z3="3.26974587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.48245389" y3="-0.73862552" z3="3.25475543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.22926859" y3="-2.34490593" z3="3.26161502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.18462978" y3="-0.9397205" z3="4.58024375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.17952143" y3="-1.42079194" z3="4.5612266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.32987605" y3="0.14740294" z3="4.68605073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.43941965" y3="-1.47047167" z3="5.77354519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.81668576" y3="-1.07781989" z3="7.68010634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.1983391" y3="-1.79656906" z3="7.116864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.16349326" y3="-1.64688643" z3="8.56277415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.9773632" y3="0.11679853" z3="8.14074968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.63317453" y3="0.79200491" z3="8.72190791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.65139216" y3="0.70452983" z3="7.26089568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24666769" y3="-0.2583568" z3="8.99235459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.01676502" y3="-1.17295295" z3="9.57324722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.42516401" y3="0.53599011" z3="9.74003152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.55236731" y3="-0.46123154" z3="8.21354286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.35461416" y3="-0.68723626" z3="8.93968571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.8353263" y3="0.49744986" z3="7.73839704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.52332548" y3="-1.555951" z3="7.14837952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.52447497" y3="-1.70147447" z3="6.7075812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.19909601" y3="-2.52236173" z3="7.57423336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.83502515" y3="-1.30568125" z3="6.32318223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.35668001" y3="-2.75435893" z3="5.8898603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.70770133" y3="-2.95330558" z3="6.96089134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.98298301" y3="-0.6552693" z3="6.81028422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.12532417" y3="0.42133567" z3="6.67643087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.12518585" y3="1.76165398" z3="7.95735339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.0897846" y3="2.10217213" z3="8.13412096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.78155132" y3="2.64763769" z3="7.99374127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.17667251" y3="1.35592068" z3="6.9323721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.55511391" y3="0.73155358" z3="8.99839123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.6144884" y3="1.2230089" z3="9.98535071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.58227725" y3="0.39167551" z3="8.77094888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64865672" y3="-0.49204458" z3="9.14043301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0229895" y3="-1.12201322" z3="9.96662507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.625764" y3="-0.20116997" z3="9.43280615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.61897616" y3="-1.41639015" z3="7.93509427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.25033168" y3="-2.62341269" z3="8.09835595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.42824947" y3="-1.2142001" z3="7.19698948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5659,.5828,1.8669;-5.2326,.9514,2.6706;-5.0656,.788,.9051;-3.6365,1.1865,1.8969;-4.2548,-.907,2.0144;-3.6827,-1.2464,1.1317;-5.1982,-1.4857,2.0085;-3.4557,-1.266,3.2697;-2.4825,-.7386,3.2548;-3.2293,-2.3449,3.2616;-4.1846,-.9397,4.5802;-5.1795,-1.4208,4.5612;-4.3299,.1474,4.6861;-3.4394,-1.4705,5.7735;-1.8167,-1.0778,7.6801;-1.1983,-1.7966,7.1169;-2.1635,-1.6469,8.5628;-.9774,.1168,8.1407;-1.6332,.792,8.7219;-.6514,.7045,7.2609;.2467,-.2584,8.9924;.0168,-1.173,9.5732;.4252,.536,9.74;1.5524,-.4612,8.2135;2.3546,-.6872,8.9397;1.8353,.4974,7.7384;1.5233,-1.556,7.1484;2.5245,-1.7015,6.7076;1.1991,-2.5224,7.5742;.835,-1.3057,6.3232;-3.3567,-2.7544,5.8899;-3.7077,-2.9533,6.9609;-2.983,-.6553,6.8103;-3.1253,.4213,6.6764;-5.1252,1.7617,7.9574;-4.0898,2.1022,8.1341;-5.7816,2.6476,7.9937;-5.1767,1.3559,6.9324;-5.5551,.7316,8.9984;-5.6145,1.223,9.9854;-6.5823,.3917,8.7709;-4.6487,-.492,9.1404;-5.023,-1.122,9.9666;-3.6258,-.2012,9.4328;-4.619,-1.4164,7.9351;-4.2503,-2.6234,8.0984;-5.4282,-1.2142,7.197;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257961645395</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">0.003842237971 0.000700369449 0.030429720282 0.008423402456</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">-0.102488501 -0.001197271 0.000085837 0.000213712 0.000333509 0.000575378 0.000968993 0.001216377 0.001417198 0.001709972 0.002182433 0.003234578 0.003591724 0.004364470 0.004659184 0.005000538 0.006056584 0.006397772 0.007647195 0.007854432 0.008518198 0.011392423 0.013046444 0.014135511 0.015355411 0.017292110 0.019085433 0.024491047 0.025318562 0.030869734 0.032816852 0.034572095 0.036010312 0.040988293 0.041580335 0.043154532 0.045286317 0.045832170 0.047349363 0.049719863 0.051603862 0.052086232 0.052264612 0.054539305 0.055087933 0.055597780 0.057335455 0.059302474 0.062681146 0.063981689 0.069229870 0.070439454 0.070526414 0.073756271 0.075029067 0.076783408 0.078338315 0.080026832 0.082770677 0.088883379 0.090327397 0.092908812 0.101955138 0.102609596 0.104416685 0.109233654 0.109810813 0.112752250 0.113815621 0.115518813 0.119658533 0.130833529 0.134767298 0.136391479 0.138194039 0.142310677 0.147718026 0.152484918 0.165728682 0.167100998 0.170971247 0.176674220 0.178721085 0.181227387 0.197445559 0.200250005 0.206309948 0.218783139 0.223268756 0.235152211 0.255001717 0.281335912 0.298940147 0.315397558 0.360434624 0.377447085 0.399389235 0.424660417 0.472827827 0.522466375 0.525386830 0.597771341 0.616356041 0.622041284 0.631362478 0.703487888 0.745940941 0.755845492 0.757429436 0.765760479 0.780370339 0.787304489 0.787389678 0.793956396 0.798870774 0.804388989 0.817686082 0.829383442 0.831642762 0.839779705 0.841338739 0.847216381 0.853001875 0.880506683 0.887957294 0.892857640 0.896784028 0.907606727 0.916816551 0.918806018 0.932929922 0.938485193 1.071099572 1.128986661 1.294287172</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.55814673" y3="0.58668157" z3="1.87318342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.2398387" y3="0.93599814" z3="2.66569331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.04936872" y3="0.79380909" z3="0.90668347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.64284006" y3="1.20030837" z3="1.92400179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.23547461" y3="-0.89982002" z3="2.0152995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.65229458" y3="-1.22922548" z3="1.13684265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.17436573" y3="-1.48495706" z3="1.99568865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.44611504" y3="-1.26275446" z3="3.2746588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.47621936" y3="-0.7305522" z3="3.27055969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.21524128" y3="-2.34229429" z3="3.26296037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.18547752" y3="-0.94339808" z3="4.58294159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.18286214" y3="-1.42747676" z3="4.56110452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.33339851" y3="0.145149" z3="4.6922535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.44227731" y3="-1.47348743" z3="5.7778588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.81927236" y3="-1.07725402" z3="7.68273555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.20339679" y3="-1.79965991" z3="7.12188137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.16626858" y3="-1.6419811" z3="8.56835611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97661214" y3="0.11716371" z3="8.1346742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62970948" y3="0.79677183" z3="8.71293328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.65153867" y3="0.6992061" z3="7.25104761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25020484" y3="-0.25530305" z3="8.98317951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.02199675" y3="-1.1640949" z3="9.57142581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.43366961" y3="0.54361528" z3="9.72248786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.5520833" y3="-0.46611421" z3="8.20086237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.35704358" y3="-0.68897145" z3="8.9251572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.83481921" y3="0.488865" z3="7.71877635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.51795507" y3="-1.56633874" z3="7.14189671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.51854361" y3="-1.71490255" z3="6.6992103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.1934399" y3="-2.53032241" z3="7.57301484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.82842962" y3="-1.31872711" z3="6.31631153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.35988201" y3="-2.75729389" z3="5.89664471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.70976999" y3="-2.95425207" z3="6.96822948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.98654797" y3="-0.65650936" z3="6.81338345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.12988162" y3="0.4198541" z3="6.67799712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.14048272" y3="1.76008865" z3="7.95449391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.10542869" y3="2.10635167" z3="8.12565748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.80119178" y3="2.64376349" z3="7.98877951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.19504977" y3="1.34870033" z3="6.93151674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.56090466" y3="0.73188398" z3="9.00241647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.61671437" y3="1.22728012" z3="9.9878965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.5882455" y3="0.38662123" z3="8.78134754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64800005" y3="-0.48757163" z3="9.14475962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.01524074" y3="-1.11743027" z3="9.97492827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.62475281" y3="-0.19015907" z3="9.43179791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.62031631" y3="-1.41514119" z3="7.9412615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.25168918" y3="-2.62199266" z3="8.10669859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.43085304" y3="-1.21478897" z3="7.20386237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5581,.5867,1.8732;-5.2398,.936,2.6657;-5.0494,.7938,.9067;-3.6428,1.2003,1.924;-4.2355,-.8998,2.0153;-3.6523,-1.2292,1.1368;-5.1744,-1.485,1.9957;-3.4461,-1.2628,3.2747;-2.4762,-.7306,3.2706;-3.2152,-2.3423,3.263;-4.1855,-.9434,4.5829;-5.1829,-1.4275,4.5611;-4.3334,.1451,4.6923;-3.4423,-1.4735,5.7779;-1.8193,-1.0773,7.6827;-1.2034,-1.7997,7.1219;-2.1663,-1.642,8.5684;-.9766,.1172,8.1347;-1.6297,.7968,8.7129;-.6515,.6992,7.251;.2502,-.2553,8.9832;.022,-1.1641,9.5714;.4337,.5436,9.7225;1.5521,-.4661,8.2009;2.357,-.689,8.9252;1.8348,.4889,7.7188;1.518,-1.5663,7.1419;2.5185,-1.7149,6.6992;1.1934,-2.5303,7.573;.8284,-1.3187,6.3163;-3.3599,-2.7573,5.8966;-3.7098,-2.9543,6.9682;-2.9865,-.6565,6.8134;-3.1299,.4199,6.678;-5.1405,1.7601,7.9545;-4.1054,2.1064,8.1257;-5.8012,2.6438,7.9888;-5.195,1.3487,6.9315;-5.5609,.7319,9.0024;-5.6167,1.2273,9.9879;-6.5882,.3866,8.7813;-4.648,-.4876,9.1448;-5.0152,-1.1174,9.9749;-3.6248,-.1902,9.4318;-4.6203,-1.4151,7.9413;-4.2517,-2.622,8.1067;-5.4309,-1.2148,7.2039;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257982722233</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">0.002512510592 0.000559496960 0.030265738187 0.008420626415</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">-0.102488246 -0.000775703 0.000096313 0.000209658 0.000307705 0.000551835 0.000972167 0.001222656 0.001432078 0.001716642 0.002199871 0.003243518 0.003607393 0.004363982 0.004687972 0.004999528 0.006130949 0.006434380 0.007698794 0.007855037 0.008536639 0.011392505 0.013091578 0.014143139 0.015357972 0.017297320 0.019155773 0.024517632 0.025500208 0.030869907 0.032821040 0.034577954 0.036196424 0.041024597 0.041725516 0.043157363 0.045287791 0.045835970 0.047389874 0.049720742 0.051608455 0.052099483 0.052264833 0.054538339 0.055088971 0.055595540 0.057342278 0.059307090 0.062738207 0.063980886 0.069232020 0.070488529 0.070524727 0.073763592 0.075046881 0.076799488 0.078354096 0.080031747 0.082776424 0.088899593 0.090327749 0.092918594 0.101954945 0.102677383 0.104440884 0.109255680 0.109812549 0.112815442 0.113820601 0.115561987 0.119670885 0.130850923 0.134827587 0.136405377 0.138198909 0.142324969 0.147727912 0.152513363 0.165733222 0.167098719 0.170971392 0.176755218 0.178721724 0.181359365 0.197575580 0.200294221 0.206366642 0.218782156 0.223292552 0.235178321 0.255352710 0.281341927 0.298952227 0.315402917 0.361192386 0.377450983 0.399389642 0.424711783 0.472833631 0.522472626 0.525395388 0.597827938 0.616763852 0.622112763 0.631850285 0.703729123 0.745959635 0.755857909 0.757429701 0.765826614 0.780378940 0.787332985 0.787549449 0.793959621 0.798885982 0.804396619 0.817687912 0.829391293 0.832161389 0.839964738 0.841356706 0.847218407 0.853001964 0.881234324 0.887957583 0.892860321 0.896785930 0.907620664 0.916825332 0.918826374 0.933097633 0.938487638 1.071134178 1.128988970 1.294304466</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.55056316" y3="0.58837442" z3="1.87990209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.24124329" y3="0.93161681" z3="2.67186888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.03292027" y3="0.79844708" z3="0.91008013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.63541479" y3="1.20766664" z3="1.94039097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.2161447" y3="-0.89553513" z3="2.01581318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.62202884" y3="-1.21421968" z3="1.14044435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.14901669" y3="-1.4890977" z3="1.98406936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.43569827" y3="-1.25739379" z3="3.2817839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.46672716" y3="-0.72151916" z3="3.28741185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.20101983" y3="-2.33634171" z3="3.26860225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.18966862" y3="-0.94881097" z3="4.58316426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.17515554" y3="-1.44514701" z3="4.54656342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.35271885" y3="0.13490947" z3="4.69323934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.45054154" y3="-1.47545699" z3="5.78149128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.82192396" y3="-1.07608203" z3="7.67982955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.20759443" y3="-1.79847546" z3="7.116336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.16584195" y3="-1.64178677" z3="8.5667807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97780817" y3="0.11984011" z3="8.13014951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62862909" y3="0.79911847" z3="8.71257755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.65513271" y3="0.70392479" z3="7.24565905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25125277" y3="-0.25346293" z3="8.97455563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.02249563" y3="-1.16161675" z3="9.56553056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.43895295" y3="0.54698329" z3="9.71265718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54933195" y3="-0.46900013" z3="8.18757872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.35669596" y3="-0.68982188" z3="8.90946226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.83124353" y3="0.48384638" z3="7.70033783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.51001435" y3="-1.57418593" z3="7.13407737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.50791158" y3="-1.72640242" z3="6.68829669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.18649385" y3="-2.5356375" z3="7.57111886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.81736731" y3="-1.3302338" z3="6.31058127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.36834264" y3="-2.75896656" z3="5.90332899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.71415168" y3="-2.95331441" z3="6.97599287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.99206232" y3="-0.65607319" z3="6.81398696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.13539991" y3="0.42017056" z3="6.67684989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.15198253" y3="1.75677223" z3="7.95255495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.11836272" y3="2.11071441" z3="8.11577862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.81760857" y3="2.63614926" z3="7.98336634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.20855758" y3="1.33780875" z3="6.93296859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.56216677" y3="0.73382017" z3="9.00974135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.61165207" y3="1.23439133" z3="9.99276283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.59037291" y3="0.38465575" z3="8.79872009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64550109" y3="-0.48262783" z3="9.15122871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00635526" y3="-1.1107073" z3="9.9855836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.6214528" y3="-0.18121879" z3="9.43124378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.62213468" y3="-1.41296609" z3="7.9499142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.2522901" y3="-2.61915378" z3="8.11616919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.43505844" y3="-1.21461692" z3="7.21480688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5506,.5884,1.8799;-5.2412,.9316,2.6719;-5.0329,.7984,.9101;-3.6354,1.2077,1.9404;-4.2161,-.8955,2.0158;-3.622,-1.2142,1.1404;-5.149,-1.4891,1.9841;-3.4357,-1.2574,3.2818;-2.4667,-.7215,3.2874;-3.201,-2.3363,3.2686;-4.1897,-.9488,4.5832;-5.1752,-1.4451,4.5466;-4.3527,.1349,4.6932;-3.4505,-1.4755,5.7815;-1.8219,-1.0761,7.6798;-1.2076,-1.7985,7.1163;-2.1658,-1.6418,8.5668;-.9778,.1198,8.1301;-1.6286,.7991,8.7126;-.6551,.7039,7.2457;.2513,-.2535,8.9746;.0225,-1.1616,9.5655;.439,.547,9.7127;1.5493,-.469,8.1876;2.3567,-.6898,8.9095;1.8312,.4838,7.7003;1.51,-1.5742,7.1341;2.5079,-1.7264,6.6883;1.1865,-2.5356,7.5711;.8174,-1.3302,6.3106;-3.3683,-2.759,5.9033;-3.7142,-2.9533,6.976;-2.9921,-.6561,6.814;-3.1354,.4202,6.6768;-5.152,1.7568,7.9526;-4.1184,2.1107,8.1158;-5.8176,2.6361,7.9834;-5.2086,1.3378,6.933;-5.5622,.7338,9.0097;-5.6117,1.2344,9.9928;-6.5904,.3847,8.7987;-4.6455,-.4826,9.1512;-5.0064,-1.1107,9.9856;-3.6215,-.1812,9.4312;-4.6221,-1.413,7.9499;-4.2523,-2.6192,8.1162;-5.4351,-1.2146,7.2148;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257993190495</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">0.002751137230 0.000510843503 0.027855771778 0.008423554635</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">-0.102490298 -0.000841967 0.000094173 0.000208471 0.000296191 0.000540667 0.000988009 0.001221254 0.001471314 0.001799741 0.002202279 0.003268732 0.003610020 0.004411460 0.004687848 0.005026482 0.006145125 0.006434524 0.007712263 0.007866958 0.008538338 0.011410058 0.013108067 0.014144441 0.015361836 0.017317556 0.019225595 0.024537456 0.025723431 0.030870378 0.032827829 0.034601787 0.036650847 0.041063401 0.041781123 0.043159012 0.045287907 0.045836580 0.047445119 0.049723422 0.051609886 0.052099722 0.052264261 0.054540661 0.055091551 0.055597738 0.057342846 0.059309647 0.062772887 0.063986963 0.069233469 0.070523440 0.070570403 0.073788243 0.075046766 0.076804990 0.078360791 0.080042529 0.082786964 0.088927574 0.090328729 0.092927980 0.101957194 0.102732211 0.104454498 0.109266406 0.109816110 0.112867178 0.113824741 0.115584115 0.119676835 0.130850202 0.134903147 0.136405222 0.138200940 0.142329471 0.147730480 0.152515450 0.165733640 0.167104934 0.170983885 0.176786358 0.178728502 0.181362349 0.197597103 0.200349744 0.206365837 0.218789560 0.223342420 0.235206051 0.255532331 0.281350197 0.298970129 0.315426715 0.361712714 0.377453125 0.399391082 0.424710934 0.472868931 0.522504522 0.525436398 0.597911760 0.617178769 0.622163136 0.632637476 0.704046417 0.745960834 0.755865718 0.757430489 0.765861565 0.780387812 0.787333083 0.787627807 0.793959764 0.798886231 0.804408895 0.817814226 0.829391369 0.832298659 0.839975126 0.841367671 0.847225669 0.853010387 0.881719985 0.887964131 0.892861829 0.896786064 0.907620832 0.916825827 0.918862902 0.933122509 0.938493338 1.071157878 1.128991772 1.294304814</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.53621977" y3="0.59449947" z3="1.88373904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.23768106" y3="0.92887851" z3="2.66774945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.01068609" y3="0.80604785" z3="0.91011679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.6275392" y3="1.21861115" z3="1.9580926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.19804889" y3="-0.89007956" z3="2.01652949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.59417307" y3="-1.20409468" z3="1.14568148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.12945572" y3="-1.48675266" z3="1.97441709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.42823793" y3="-1.25450228" z3="3.28774623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.46818656" y3="-0.70841992" z3="3.30890553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.18027974" y3="-2.32825987" z3="3.27129196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.19528019" y3="-0.95788501" z3="4.58470452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.18526588" y3="-1.45685977" z3="4.5451064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.36038955" y3="0.12783745" z3="4.69834009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.45835837" y3="-1.48248302" z3="5.78574098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.82684175" y3="-1.07641165" z3="7.68063576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.21571941" y3="-1.80358286" z3="7.1210529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.1678621" y3="-1.63364664" z3="8.57242556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97937287" y3="0.11957559" z3="8.11894275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62754117" y3="0.80490075" z3="8.6962702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.65792868" y3="0.69426351" z3="7.22958163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24998848" y3="-0.25104835" z3="8.96444682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.02099863" y3="-1.15602789" z3="9.5592508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.43922981" y3="0.55181642" z3="9.69905472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54794501" y3="-0.47065612" z3="8.17750776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.35518091" y3="-0.69136528" z3="8.90018712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.83188185" y3="0.4807416" z3="7.6878658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.50570146" y3="-1.57795729" z3="7.12546231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.50448754" y3="-1.7329519" z3="6.68083694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.17855458" y3="-2.53811479" z3="7.56448731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.81421401" y3="-1.33359893" z3="6.29960669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.37781164" y3="-2.76563973" z3="5.91150226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.71971184" y3="-2.9564702" z3="6.98538382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.99909457" y3="-0.66016004" z3="6.81576089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.14258877" y3="0.41553478" z3="6.67480504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.16316541" y3="1.75225264" z3="7.95030288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.1296137" y3="2.1107365" z3="8.10424037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.83148485" y3="2.62981478" z3="7.98016019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.22517558" y3="1.32636676" z3="6.93380008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.56227098" y3="0.73501837" z3="9.01700831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.6039922" y3="1.2411153" z3="9.99763744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.59155427" y3="0.38279516" z3="8.81716384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64210642" y3="-0.4787069" z3="9.15675808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.99566158" y3="-1.1043134" z3="9.99569903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.61717867" y3="-0.17377709" z3="9.42853111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.62428585" y3="-1.41288839" z3="7.95821624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.25471111" y3="-2.61867302" z3="8.1267177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.44019087" y3="-1.21614203" z3="7.22588781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5362,.5945,1.8837;-5.2377,.9289,2.6677;-5.0107,.806,.9101;-3.6275,1.2186,1.9581;-4.198,-.8901,2.0165;-3.5942,-1.2041,1.1457;-5.1295,-1.4868,1.9744;-3.4282,-1.2545,3.2877;-2.4682,-.7084,3.3089;-3.1803,-2.3283,3.2713;-4.1953,-.9579,4.5847;-5.1853,-1.4569,4.5451;-4.3604,.1278,4.6983;-3.4584,-1.4825,5.7857;-1.8268,-1.0764,7.6806;-1.2157,-1.8036,7.1211;-2.1679,-1.6336,8.5724;-.9794,.1196,8.1189;-1.6275,.8049,8.6963;-.6579,.6943,7.2296;.25,-.251,8.9644;.021,-1.156,9.5593;.4392,.5518,9.6991;1.5479,-.4707,8.1775;2.3552,-.6914,8.9002;1.8319,.4807,7.6879;1.5057,-1.578,7.1255;2.5045,-1.733,6.6808;1.1786,-2.5381,7.5645;.8142,-1.3336,6.2996;-3.3778,-2.7656,5.9115;-3.7197,-2.9565,6.9854;-2.9991,-.6602,6.8158;-3.1426,.4155,6.6748;-5.1632,1.7523,7.9503;-4.1296,2.1107,8.1042;-5.8315,2.6298,7.9802;-5.2252,1.3264,6.9338;-5.5623,.735,9.017;-5.604,1.2411,9.9976;-6.5916,.3828,8.8172;-4.6421,-.4787,9.1568;-4.9957,-1.1043,9.9957;-3.6172,-.1738,9.4285;-4.6243,-1.4129,7.9582;-4.2547,-2.6187,8.1267;-5.4402,-1.2161,7.2259;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257994647296</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">0.003575360328 0.000598543848 0.026270304376 0.008424082782</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">-0.102492595 -0.001134375 0.000021610 0.000210637 0.000309788 0.000570504 0.000976427 0.001215399 0.001434934 0.001785888 0.002233257 0.003230395 0.003611190 0.004412870 0.004644996 0.005067437 0.006117641 0.006395634 0.007716127 0.007910665 0.008634453 0.011470029 0.013086953 0.014146124 0.015365347 0.017349372 0.019331383 0.024551891 0.025996449 0.030876612 0.032833982 0.034659673 0.037638514 0.041165894 0.041784770 0.043153860 0.045288545 0.045829629 0.047569900 0.049725819 0.051621041 0.052096677 0.052264262 0.054561846 0.055095591 0.055586385 0.057329161 0.059306510 0.062785729 0.064003460 0.069228804 0.070523486 0.070643227 0.073802610 0.075094871 0.076802313 0.078368004 0.080053479 0.082795855 0.088974119 0.090328201 0.092945828 0.101959111 0.102766997 0.104468603 0.109271107 0.109828902 0.112909890 0.113833066 0.115606276 0.119679603 0.130856668 0.134947747 0.136416045 0.138202818 0.142328329 0.147731441 0.152542253 0.165751155 0.167124335 0.171001070 0.176788014 0.178724579 0.181385455 0.197597518 0.200477940 0.206386272 0.218892300 0.223247413 0.235212230 0.255556475 0.281353791 0.298955476 0.315604281 0.362023357 0.377445813 0.399359831 0.424819375 0.473157000 0.522687603 0.525563650 0.598017928 0.617609779 0.622256922 0.634044425 0.704620552 0.745960354 0.756202095 0.757470553 0.765866925 0.780388580 0.787329573 0.787632403 0.793953482 0.798884255 0.804503568 0.817829283 0.829393437 0.832315346 0.839994649 0.841374173 0.847229146 0.853038928 0.881789561 0.887952674 0.892848561 0.896788068 0.907630474 0.916804052 0.918894065 0.933124049 0.938489494 1.071202614 1.128991054 1.294300908</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.52661775" y3="0.60005252" z3="1.88946964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.23705949" y3="0.92787388" z3="2.66869227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.99137242" y3="0.81415662" z3="0.9122691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.62095761" y3="1.22818489" z3="1.97503264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.18148566" y3="-0.88242934" z3="2.01885949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.56790277" y3="-1.18789222" z3="1.15290304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.10780808" y3="-1.48356497" z3="1.96393173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.42038281" y3="-1.24920096" z3="3.29503567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.45379014" y3="-0.70530603" z3="3.32099667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.17703886" y3="-2.32739766" z3="3.27485385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.19919385" y3="-0.9599181" z3="4.58785594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.1757754" y3="-1.47077105" z3="4.53291332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.37847097" y3="0.12048879" z3="4.70323684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46580553" y3="-1.48434305" z3="5.79057084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83008091" y3="-1.07655486" z3="7.68150057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.22274601" y3="-1.80848904" z3="7.12290754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17004343" y3="-1.62976645" z3="8.57788058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97788497" y3="0.12098416" z3="8.10966914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.6230252" y3="0.8127018" z3="8.68329669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.65614394" y3="0.68887118" z3="7.21476698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25305563" y3="-0.24569639" z3="8.95421264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.02461787" y3="-1.1458227" z3="9.55606599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.44509988" y3="0.5622743" z3="9.68179489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54796526" y3="-0.4732425" z3="8.16538266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.35676076" y3="-0.69167292" z3="8.88626094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.83201959" y3="0.47401953" z3="7.66951244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.50039449" y3="-1.58630366" z3="7.12102787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.49551443" y3="-1.7450833" z3="6.67161451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.17637986" y3="-2.54291907" z3="7.56724297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.80425518" y3="-1.34657146" z3="6.29960168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.38553159" y3="-2.76757642" z3="5.91709834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.72347806" y3="-2.9575803" z3="6.99167803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00459216" y3="-0.66128298" z3="6.81896169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.14854805" y3="0.41438174" z3="6.67706942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.17753591" y3="1.74722087" z3="7.94747495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.14425066" y3="2.11023002" z3="8.09173858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.84876075" y3="2.62258726" z3="7.97669903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.24531004" y3="1.3147453" z3="6.9339999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.56547073" y3="0.73506351" z3="9.02321944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.60087214" y3="1.24659915" z3="10.0013343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.595293" y3="0.37895987" z3="8.83327607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64090673" y3="-0.47538449" z3="9.16246812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98836814" y3="-1.09976915" z3="10.0050015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.61559384" y3="-0.16636381" z3="9.42837222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.62609131" y3="-1.41276288" z3="7.96613057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.25525545" y3="-2.61805348" z3="8.1360149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.44410261" y3="-1.21833886" z3="7.23545567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5266,.6001,1.8895;-5.2371,.9279,2.6687;-4.9914,.8142,.9123;-3.621,1.2282,1.975;-4.1815,-.8824,2.0189;-3.5679,-1.1879,1.1529;-5.1078,-1.4836,1.9639;-3.4204,-1.2492,3.295;-2.4538,-.7053,3.321;-3.177,-2.3274,3.2749;-4.1992,-.9599,4.5879;-5.1758,-1.4708,4.5329;-4.3785,.1205,4.7032;-3.4658,-1.4843,5.7906;-1.8301,-1.0766,7.6815;-1.2227,-1.8085,7.1229;-2.17,-1.6298,8.5779;-.9779,.121,8.1097;-1.623,.8127,8.6833;-.6561,.6889,7.2148;.2531,-.2457,8.9542;.0246,-1.1458,9.5561;.4451,.5623,9.6818;1.548,-.4732,8.1654;2.3568,-.6917,8.8863;1.832,.474,7.6695;1.5004,-1.5863,7.121;2.4955,-1.7451,6.6716;1.1764,-2.5429,7.5672;.8043,-1.3466,6.2996;-3.3855,-2.7676,5.9171;-3.7235,-2.9576,6.9917;-3.0046,-.6613,6.819;-3.1485,.4144,6.6771;-5.1775,1.7472,7.9475;-4.1443,2.1102,8.0917;-5.8488,2.6226,7.9767;-5.2453,1.3147,6.934;-5.5655,.7351,9.0232;-5.6009,1.2466,10.0013;-6.5953,.379,8.8333;-4.6409,-.4754,9.1625;-4.9884,-1.0998,10.005;-3.6156,-.1664,9.4284;-4.6261,-1.4128,7.9661;-4.2553,-2.6181,8.136;-5.4441,-1.2183,7.2355;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257993954356</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">0.004453524434 0.000667491219 0.026691999289 0.008419494962</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">-0.102493514 -0.001389272 0.000043016 0.000210589 0.000318846 0.000621370 0.000978277 0.001214508 0.001435286 0.001801219 0.002254304 0.003236578 0.003607993 0.004412731 0.004660980 0.005069881 0.006120592 0.006413539 0.007733990 0.007912457 0.008749618 0.011521585 0.013086980 0.014145685 0.015365360 0.017365596 0.019391824 0.024555646 0.026181557 0.030888006 0.032837267 0.034700090 0.038730446 0.041410357 0.041785128 0.043154696 0.045291183 0.045829876 0.047737583 0.049727212 0.051634244 0.052096789 0.052264431 0.054614598 0.055099086 0.055586586 0.057329678 0.059308787 0.062787542 0.064023014 0.069234225 0.070531628 0.070678264 0.073805429 0.075124135 0.076808140 0.078375680 0.080064435 0.082796820 0.089033298 0.090329283 0.092948443 0.101959825 0.102815368 0.104494240 0.109271307 0.109844855 0.112945332 0.113836693 0.115632016 0.119682094 0.130864243 0.134957791 0.136421604 0.138204268 0.142331563 0.147738984 0.152578739 0.165779877 0.167134903 0.171022114 0.176811194 0.178728049 0.181545301 0.197613457 0.200537861 0.206428185 0.218894853 0.223251089 0.235257254 0.255610536 0.281397700 0.298956520 0.315652324 0.362164479 0.377448391 0.399360464 0.425019221 0.473569005 0.522898103 0.525729889 0.598146807 0.618077987 0.622392209 0.635951053 0.705245618 0.745961199 0.756679374 0.757581989 0.765873830 0.780393459 0.787329601 0.787660264 0.793955698 0.798884645 0.804571889 0.817836109 0.829403290 0.832329327 0.840011200 0.841376104 0.847231729 0.853052016 0.881829707 0.887961571 0.892848981 0.896791374 0.907631109 0.916804839 0.918898767 0.933126588 0.938490748 1.071227475 1.128991865 1.294301509</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.51428645" y3="0.60596574" z3="1.89794221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.23205976" y3="0.92662146" z3="2.67366122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.97340464" y3="0.82366447" z3="0.91830658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.61173261" y3="1.23684569" z3="1.99418059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.16356245" y3="-0.87588724" z3="2.02092133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.54278909" y3="-1.17476831" z3="1.15661977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.08834196" y3="-1.48090146" z3="1.95727384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.41120266" y3="-1.24651353" z3="3.30089127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.45936812" y3="-0.68976569" z3="3.34663443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.15034686" y3="-2.31677466" z3="3.27624128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20341088" y3="-0.97361792" z3="4.58792249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.18287629" y3="-1.49023087" z3="4.53092121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.3886696" y3="0.10836022" z3="4.70573697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47165952" y3="-1.49187075" z3="5.79441835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83346419" y3="-1.07538777" z3="7.68076898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.22849398" y3="-1.81067412" z3="7.12380742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17005099" y3="-1.62299523" z3="8.58139431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97878138" y3="0.1240058" z3="8.10102625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62086769" y3="0.8182402" z3="8.67558447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.66034839" y3="0.68863858" z3="7.20270691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25448875" y3="-0.24079114" z3="8.94311874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.02627309" y3="-1.13854243" z3="9.54975444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.45066011" y3="0.57020427" z3="9.66726446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.5460882" y3="-0.47428" z3="8.15067022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.35754014" y3="-0.68817721" z3="8.86989374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.82894773" y3="0.46968384" z3="7.64731778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.49355742" y3="-1.59493807" z3="7.11421876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.48728382" y3="-1.75677265" z3="6.66160008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.17085464" y3="-2.54879299" z3="7.56851986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.79394693" y3="-1.36089168" z3="6.29324192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39086997" y3="-2.77432891" z3="5.92647449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.72568614" y3="-2.96003841" z3="7.00235726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01039611" y3="-0.66431227" z3="6.81944578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.15582558" y3="0.41069004" z3="6.67432828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.18525096" y3="1.7454775" z3="7.94578202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.15258385" y3="2.11170524" z3="8.08689929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.8585908" y3="2.61914174" z3="7.97285234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.2536039" y3="1.3090397" z3="6.93402739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.56888615" y3="0.736152" z3="9.02603599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.60237912" y3="1.2509323" z3="10.00252964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.59872522" y3="0.3777912" z3="8.84000592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64218101" y3="-0.47256864" z3="9.16685537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98696762" y3="-1.09501149" z3="10.011965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.61674043" y3="-0.16118546" z3="9.42985942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.62863152" y3="-1.41360694" z3="7.97335413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.25568883" y3="-2.61765061" z3="8.14622273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.44840014" y3="-1.22254627" z3="7.24379688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5143,.606,1.8979;-5.2321,.9266,2.6737;-4.9734,.8237,.9183;-3.6117,1.2368,1.9942;-4.1636,-.8759,2.0209;-3.5428,-1.1748,1.1566;-5.0883,-1.4809,1.9573;-3.4112,-1.2465,3.3009;-2.4594,-.6898,3.3466;-3.1503,-2.3168,3.2762;-4.2034,-.9736,4.5879;-5.1829,-1.4902,4.5309;-4.3887,.1084,4.7057;-3.4717,-1.4919,5.7944;-1.8335,-1.0754,7.6808;-1.2285,-1.8107,7.1238;-2.1701,-1.623,8.5814;-.9788,.124,8.101;-1.6209,.8182,8.6756;-.6603,.6886,7.2027;.2545,-.2408,8.9431;.0263,-1.1385,9.5498;.4507,.5702,9.6673;1.5461,-.4743,8.1507;2.3575,-.6882,8.8699;1.8289,.4697,7.6473;1.4936,-1.5949,7.1142;2.4873,-1.7568,6.6616;1.1709,-2.5488,7.5685;.7939,-1.3609,6.2932;-3.3909,-2.7743,5.9265;-3.7257,-2.96,7.0024;-3.0104,-.6643,6.8194;-3.1558,.4107,6.6743;-5.1853,1.7455,7.9458;-4.1526,2.1117,8.0869;-5.8586,2.6191,7.9729;-5.2536,1.309,6.934;-5.5689,.7362,9.026;-5.6024,1.2509,10.0025;-6.5987,.3778,8.84;-4.6422,-.4726,9.1669;-4.987,-1.095,10.012;-3.6167,-.1612,9.4299;-4.6286,-1.4136,7.9734;-4.2557,-2.6177,8.1462;-5.4484,-1.2225,7.2438;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257997889544</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">0.004597050308 0.000650465269 0.024168005074 0.008423620817</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">-0.102493906 -0.001206866 0.000041084 0.000208891 0.000324998 0.000614748 0.001013452 0.001222370 0.001453009 0.001829146 0.002255505 0.003250337 0.003633024 0.004413866 0.004658403 0.005084864 0.006120327 0.006418588 0.007754883 0.007925926 0.008797392 0.011548976 0.013096473 0.014148811 0.015365468 0.017365523 0.019412543 0.024556244 0.026296913 0.030895384 0.032838630 0.034723211 0.039533118 0.041717498 0.041914287 0.043155914 0.045294547 0.045830292 0.047995021 0.049728411 0.051639940 0.052096955 0.052267735 0.054700214 0.055101793 0.055592547 0.057331371 0.059313225 0.062800774 0.064020984 0.069234867 0.070539473 0.070693045 0.073806680 0.075134205 0.076814615 0.078375717 0.080064324 0.082799588 0.089096462 0.090330003 0.092951922 0.101959892 0.102866009 0.104522681 0.109273722 0.109861133 0.112967145 0.113836876 0.115657820 0.119686409 0.130872004 0.134957721 0.136424187 0.138204381 0.142338301 0.147754681 0.152656667 0.165792976 0.167134828 0.171057206 0.176853612 0.178734309 0.181682069 0.197675019 0.200542070 0.206426145 0.218908697 0.223287272 0.235284817 0.255653330 0.281401848 0.298963739 0.315653560 0.362200890 0.377502794 0.399362474 0.425200298 0.473988984 0.523128811 0.525949993 0.598153376 0.618477482 0.622515782 0.638224226 0.705850118 0.745972416 0.757028338 0.757977071 0.765902586 0.780395114 0.787329646 0.787745161 0.793956157 0.798884718 0.804584283 0.817859225 0.829411211 0.832362438 0.840021259 0.841380482 0.847232417 0.853053043 0.881831428 0.887962146 0.892855540 0.896800430 0.907634853 0.916805904 0.918899602 0.933129456 0.938497372 1.071247864 1.128992751 1.294301930</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.50375941" y3="0.61289294" z3="1.90757232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.22836217" y3="0.92644629" z3="2.67917119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.95587269" y3="0.8335921" z3="0.92578338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.60504113" y3="1.24727269" z3="2.0134476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.1481475" y3="-0.86827947" z3="2.02656599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.51862109" y3="-1.15921121" z3="1.1670913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.06806477" y3="-1.47708726" z3="1.95134372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40342396" y3="-1.24093687" z3="3.31048271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44698124" y3="-0.68132684" z3="3.35969263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.14076794" y3="-2.31384295" z3="3.28040699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20754518" y3="-0.98126439" z3="4.59390118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.17341979" y3="-1.51152986" z3="4.52211177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.40975224" y3="0.09482877" z3="4.71575327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.4772943" y3="-1.49897492" z3="5.80119688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83837485" y3="-1.07535597" z3="7.68547051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.23689077" y3="-1.81737833" z3="7.13434221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17350427" y3="-1.61281724" z3="8.59227894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98004217" y3="0.12514145" z3="8.09027404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61897732" y3="0.82614293" z3="8.65951387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.6643415" y3="0.67933914" z3="7.18543886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25548674" y3="-0.23499561" z3="8.93104269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.02820003" y3="-1.12773133" z3="9.54469891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.4549209" y3="0.58056094" z3="9.6486479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54511574" y3="-0.47518213" z3="8.13668493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.35714683" y3="-0.68855034" z3="8.85631998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.83033737" y3="0.46641051" z3="7.62892999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.48769681" y3="-1.59956369" z3="7.10351537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.48201318" y3="-1.76748081" z3="6.65321628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.15883204" y3="-2.55058902" z3="7.56136184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.79045363" y3="-1.36520263" z3="6.2790827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39538494" y3="-2.78136304" z3="5.93529609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.72743444" y3="-2.96525126" z3="7.01150643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01650733" y3="-0.66876087" z3="6.82398764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.16314943" y3="0.40553337" z3="6.67511299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.18862983" y3="1.74453229" z3="7.94459495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.15662968" y3="2.11155174" z3="8.08755663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.86259254" y3="2.61778761" z3="7.96918631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.25432986" y3="1.3069025" z3="6.93331949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.57370299" y3="0.73648566" z3="9.02513169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.61017354" y3="1.25272621" z3="10.00060479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.60249716" y3="0.37665522" z3="8.8373225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64583272" y3="-0.47069841" z3="9.16994735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98941146" y3="-1.09007832" z3="10.01748841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.6207184" y3="-0.15721076" z3="9.43089603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63180869" y3="-1.41643722" z3="7.98017803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.25694856" y3="-2.6192501" z3="8.15705485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45275145" y3="-1.2291142" z3="7.25082769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5038,.6129,1.9076;-5.2284,.9264,2.6792;-4.9559,.8336,.9258;-3.605,1.2473,2.0134;-4.1481,-.8683,2.0266;-3.5186,-1.1592,1.1671;-5.0681,-1.4771,1.9513;-3.4034,-1.2409,3.3105;-2.447,-.6813,3.3597;-3.1408,-2.3138,3.2804;-4.2075,-.9813,4.5939;-5.1734,-1.5115,4.5221;-4.4098,.0948,4.7158;-3.4773,-1.499,5.8012;-1.8384,-1.0754,7.6855;-1.2369,-1.8174,7.1343;-2.1735,-1.6128,8.5923;-.98,.1251,8.0903;-1.619,.8261,8.6595;-.6643,.6793,7.1854;.2555,-.235,8.931;.0282,-1.1277,9.5447;.4549,.5806,9.6486;1.5451,-.4752,8.1367;2.3571,-.6886,8.8563;1.8303,.4664,7.6289;1.4877,-1.5996,7.1035;2.482,-1.7675,6.6532;1.1588,-2.5506,7.5614;.7905,-1.3652,6.2791;-3.3954,-2.7814,5.9353;-3.7274,-2.9653,7.0115;-3.0165,-.6688,6.824;-3.1631,.4055,6.6751;-5.1886,1.7445,7.9446;-4.1566,2.1116,8.0876;-5.8626,2.6178,7.9692;-5.2543,1.3069,6.9333;-5.5737,.7365,9.0251;-5.6102,1.2527,10.0006;-6.6025,.3767,8.8373;-4.6458,-.4707,9.1699;-4.9894,-1.0901,10.0175;-3.6207,-.1572,9.4309;-4.6318,-1.4164,7.9802;-4.2569,-2.6193,8.1571;-5.4528,-1.2291,7.2508;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258004475424</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">0.003564469219 0.000553664534 0.025540911989 0.008421672505</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">-0.102494062 -0.001616512 0.000077249 0.000208584 0.000284998 0.000564185 0.000973819 0.001278236 0.001563223 0.001904191 0.002255146 0.003244495 0.003794347 0.004391768 0.004619226 0.005121965 0.006094658 0.006398901 0.007769946 0.008075484 0.008813414 0.011556132 0.013113347 0.014167006 0.015365427 0.017365716 0.019410588 0.024557090 0.026348238 0.030898150 0.032838794 0.034726187 0.039845198 0.041717459 0.042253106 0.043164207 0.045292656 0.045833355 0.048195234 0.049728875 0.051639864 0.052096308 0.052274179 0.054780273 0.055103438 0.055608118 0.057343277 0.059311990 0.062812584 0.064025396 0.069252104 0.070536982 0.070714983 0.073809898 0.075137382 0.076821624 0.078392953 0.080064294 0.082800021 0.089127958 0.090329954 0.093002334 0.101959976 0.102878017 0.104525214 0.109273626 0.109872377 0.112981180 0.113844616 0.115680265 0.119687800 0.130877888 0.134959035 0.136423114 0.138204391 0.142342249 0.147783708 0.152719435 0.165796667 0.167135626 0.171070975 0.176922938 0.178747712 0.181783385 0.197729085 0.200764397 0.206443877 0.218959166 0.223284218 0.235347888 0.255728808 0.281420567 0.299023646 0.315775390 0.362180112 0.377653190 0.399392368 0.425247900 0.474346708 0.523178935 0.525988032 0.598150491 0.618799836 0.622584593 0.639607786 0.706246973 0.745974040 0.757145916 0.758380783 0.765964322 0.780463091 0.787330350 0.787833558 0.793959190 0.798883846 0.804614899 0.817911874 0.829411933 0.832490702 0.840042758 0.841380349 0.847232470 0.853064634 0.881834286 0.887964823 0.892858708 0.896845918 0.907633272 0.916806767 0.918919826 0.933142617 0.938501306 1.071265991 1.128993768 1.294302055</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.49316848" y3="0.61991698" z3="1.91271407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.22059256" y3="0.93247449" z3="2.68236192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.94151221" y3="0.84324993" z3="0.92974399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.59427347" y3="1.25337015" z3="2.02336038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.13812747" y3="-0.86146771" z3="2.0288618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.50601677" y3="-1.15073239" z3="1.17001761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.0589763" y3="-1.46983094" z3="1.9495595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39823645" y3="-1.23868218" z3="3.31410606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44992441" y3="-0.67572356" z3="3.37583968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.13002143" y3="-2.30797005" z3="3.28173343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20813448" y3="-0.98494771" z3="4.59469451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.17669683" y3="-1.51689021" z3="4.52338748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.41155816" y3="0.09275258" z3="4.71721165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47862659" y3="-1.49912377" z3="5.80398609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83808663" y3="-1.07214585" z3="7.68619188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.24056801" y3="-1.81889732" z3="7.13662292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17213647" y3="-1.60488558" z3="8.59722179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97516102" y3="0.12958677" z3="8.08216953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61115711" y3="0.83563418" z3="8.64904263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.65950158" y3="0.67830189" z3="7.17286324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26218738" y3="-0.22689249" z3="8.92153715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.03433029" y3="-1.11278696" z3="9.54463616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.46674421" y3="0.59520846" z3="9.6299149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54714762" y3="-0.47977977" z3="8.12428199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.36190246" y3="-0.6884924" z3="8.84061259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.83185689" y3="0.4546501" z3="7.60560613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.48101287" y3="-1.61465546" z3="7.10499749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.46893526" y3="-1.79011451" z3="6.64731558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.15683551" y3="-2.55895146" z3="7.5753196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.77675335" y3="-1.38815602" z3="6.28807255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39550875" y3="-2.7811337" z3="5.93985955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.72437699" y3="-2.96422053" z3="7.01687132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01807829" y3="-0.6673012" z3="6.82595117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.16661534" y3="0.40694893" z3="6.67747069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.20732571" y3="1.73836049" z3="7.94174866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.17780328" y3="2.11394188" z3="8.0811457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.88813345" y3="2.60658935" z3="7.96389348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.27166004" y3="1.29570976" z3="6.93247712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.58224752" y3="0.73190602" z3="9.02733961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.61919757" y3="1.25135489" z3="10.00118342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.60926129" y3="0.36437808" z3="8.84399891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64538045" y3="-0.46839531" z3="9.17280667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98136013" y3="-1.08788362" z3="10.02356051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.62135553" y3="-0.14659859" z3="9.4288653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63005651" y3="-1.4168046" z3="7.98482914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.25190442" y3="-2.61839198" z3="8.16321591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45244819" y3="-1.23314177" z3="7.25615036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4932,.6199,1.9127;-5.2206,.9325,2.6824;-4.9415,.8432,.9297;-3.5943,1.2534,2.0234;-4.1381,-.8615,2.0289;-3.506,-1.1507,1.17;-5.059,-1.4698,1.9496;-3.3982,-1.2387,3.3141;-2.4499,-.6757,3.3758;-3.13,-2.308,3.2817;-4.2081,-.9849,4.5947;-5.1767,-1.5169,4.5234;-4.4116,.0928,4.7172;-3.4786,-1.4991,5.804;-1.8381,-1.0721,7.6862;-1.2406,-1.8189,7.1366;-2.1721,-1.6049,8.5972;-.9752,.1296,8.0822;-1.6112,.8356,8.649;-.6595,.6783,7.1729;.2622,-.2269,8.9215;.0343,-1.1128,9.5446;.4667,.5952,9.6299;1.5471,-.4798,8.1243;2.3619,-.6885,8.8406;1.8319,.4547,7.6056;1.481,-1.6147,7.105;2.4689,-1.7901,6.6473;1.1568,-2.559,7.5753;.7768,-1.3882,6.2881;-3.3955,-2.7811,5.9399;-3.7244,-2.9642,7.0169;-3.0181,-.6673,6.826;-3.1666,.4069,6.6775;-5.2073,1.7384,7.9417;-4.1778,2.1139,8.0811;-5.8881,2.6066,7.9639;-5.2717,1.2957,6.9325;-5.5822,.7319,9.0273;-5.6192,1.2514,10.0012;-6.6093,.3644,8.844;-4.6454,-.4684,9.1728;-4.9814,-1.0879,10.0236;-3.6214,-.1466,9.4289;-4.6301,-1.4168,7.9848;-4.2519,-2.6184,8.1632;-5.4524,-1.2331,7.2562;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258005542202</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">0.002836965745 0.000483203918 0.026470304575 0.008427116776</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">-0.102494071 -0.000462229 0.000090762 0.000208973 0.000296103 0.000563663 0.000978772 0.001290163 0.001562342 0.001904482 0.002254177 0.003249315 0.003871498 0.004391369 0.004629327 0.005174921 0.006096031 0.006399578 0.007770797 0.008179872 0.008818007 0.011556540 0.013138304 0.014173899 0.015367132 0.017366193 0.019412014 0.024559227 0.026384024 0.030897921 0.032838967 0.034726293 0.039971398 0.041722330 0.042439631 0.043170173 0.045292312 0.045839203 0.048339249 0.049732755 0.051639704 0.052096585 0.052282345 0.054811639 0.055105223 0.055615262 0.057345963 0.059313745 0.062829444 0.064038328 0.069297160 0.070544474 0.070718137 0.073810258 0.075142470 0.076830321 0.078424787 0.080068479 0.082800902 0.089161942 0.090330068 0.093059388 0.101960095 0.102887298 0.104525633 0.109275005 0.109876979 0.112984219 0.113864692 0.115694232 0.119690175 0.130878166 0.134963649 0.136426406 0.138204963 0.142342402 0.147791461 0.152774745 0.165797871 0.167135675 0.171079444 0.176952836 0.178751741 0.181806354 0.197756558 0.201137469 0.206495161 0.218964922 0.223303728 0.235461851 0.255807370 0.281438410 0.299113249 0.315984708 0.362180388 0.377847351 0.399424926 0.425252811 0.474704156 0.523197789 0.526004017 0.598218214 0.619134537 0.622634117 0.640815143 0.706617723 0.745974751 0.757174262 0.758606963 0.765985573 0.780627824 0.787330766 0.787896240 0.793967064 0.798883922 0.804769474 0.817976420 0.829421534 0.832535135 0.840050338 0.841380814 0.847233047 0.853069462 0.881840546 0.887965576 0.892863779 0.896935725 0.907634184 0.916807368 0.918955216 0.933155047 0.938512497 1.071274818 1.128993814 1.294303320</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.48550204" y3="0.62716112" z3="1.92402727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.21571877" y3="0.93394235" z3="2.69311422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.93224244" y3="0.85346676" z3="0.94088664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.58886013" y3="1.26265912" z3="2.04000882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.1267322" y3="-0.85376294" z3="2.03488305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.49034759" y3="-1.1370025" z3="1.17751693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.04489579" y3="-1.46445327" z3="1.94895797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39036984" y3="-1.23358636" z3="3.32157853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44043178" y3="-0.66772828" z3="3.38571702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.11870104" y3="-2.30288207" z3="3.28463994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20647224" y3="-0.98983505" z3="4.6002262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.16789141" y3="-1.52998158" z3="4.52180888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.42015226" y3="0.08452004" z3="4.72485516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47736271" y3="-1.50225052" z3="5.81030101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83994702" y3="-1.0682381" z3="7.69303963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.24564038" y3="-1.82150639" z3="7.14938752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17218008" y3="-1.59029128" z3="8.60985783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97356376" y3="0.13440595" z3="8.07591809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60525055" y3="0.84432646" z3="8.64257658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.66322773" y3="0.67681437" z3="7.16179793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26755942" y3="-0.21954874" z3="8.91063292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.03987895" y3="-1.09961416" z3="9.54275727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.48009836" y3="0.60777725" z3="9.61128331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54712745" y3="-0.48390611" z3="8.10800637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.36503943" y3="-0.68833034" z3="8.8230912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.83297931" y3="0.44552093" z3="7.57913583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.47287218" y3="-1.62800273" z3="7.09791647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.46274863" y3="-1.81252064" z3="6.64357598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.14029533" y3="-2.56741573" z3="7.57644722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.77138245" y3="-1.40413371" z3="6.27418266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39128524" y3="-2.78399822" z3="5.94770233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.72013263" y3="-2.96633224" z3="7.02462892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02021236" y3="-0.66803083" z3="6.83145954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.17135634" y3="0.40546179" z3="6.68082015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.21853946" y3="1.73441579" z3="7.93614692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.19059083" y3="2.11395463" z3="8.07609935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.90240696" y3="2.60030228" z3="7.95491854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.27974147" y3="1.28887678" z3="6.92796157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.59150554" y3="0.72955221" z3="9.02377386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.63173331" y3="1.25164428" z3="9.99603696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.61688791" y3="0.35783116" z3="8.83984671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65046965" y3="-0.46703695" z3="9.17389815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98468195" y3="-1.08501213" z3="10.02631749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.62777745" y3="-0.14046323" z3="9.42952184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63115894" y3="-1.41901986" z3="7.98881315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.25025941" y3="-2.61914002" z3="8.17065549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45323634" y3="-1.23927203" z3="7.25862244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4855,.6272,1.924;-5.2157,.9339,2.6931;-4.9322,.8535,.9409;-3.5889,1.2627,2.04;-4.1267,-.8538,2.0349;-3.4903,-1.137,1.1775;-5.0449,-1.4645,1.949;-3.3904,-1.2336,3.3216;-2.4404,-.6677,3.3857;-3.1187,-2.3029,3.2846;-4.2065,-.9898,4.6002;-5.1679,-1.53,4.5218;-4.4202,.0845,4.7249;-3.4774,-1.5023,5.8103;-1.8399,-1.0682,7.693;-1.2456,-1.8215,7.1494;-2.1722,-1.5903,8.6099;-.9736,.1344,8.0759;-1.6053,.8443,8.6426;-.6632,.6768,7.1618;.2676,-.2195,8.9106;.0399,-1.0996,9.5428;.4801,.6078,9.6113;1.5471,-.4839,8.108;2.365,-.6883,8.8231;1.833,.4455,7.5791;1.4729,-1.628,7.0979;2.4627,-1.8125,6.6436;1.1403,-2.5674,7.5764;.7714,-1.4041,6.2742;-3.3913,-2.784,5.9477;-3.7201,-2.9663,7.0246;-3.0202,-.668,6.8315;-3.1714,.4055,6.6808;-5.2185,1.7344,7.9361;-4.1906,2.114,8.0761;-5.9024,2.6003,7.9549;-5.2797,1.2889,6.928;-5.5915,.7296,9.0238;-5.6317,1.2516,9.996;-6.6169,.3578,8.8398;-4.6505,-.467,9.1739;-4.9847,-1.085,10.0263;-3.6278,-.1405,9.4295;-4.6312,-1.419,7.9888;-4.2503,-2.6191,8.1707;-5.4532,-1.2393,7.2586;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258012371067</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">0.001033785634 0.000262675785 0.025771768410 0.008397910251</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">-0.102493877 -0.000198655 0.000097161 0.000206908 0.000286697 0.000545815 0.000974649 0.001302050 0.001563897 0.001906109 0.002253598 0.003256469 0.003933869 0.004392091 0.004637859 0.005224313 0.006096450 0.006400404 0.007771144 0.008247937 0.008819096 0.011556576 0.013150951 0.014182802 0.015369798 0.017366345 0.019415759 0.024559977 0.026395818 0.030898714 0.032839253 0.034727361 0.039993522 0.041722222 0.042476291 0.043174714 0.045293161 0.045844245 0.048367349 0.049740117 0.051640497 0.052096760 0.052283089 0.054817269 0.055107229 0.055616391 0.057346410 0.059316259 0.062830280 0.064040612 0.069327617 0.070554551 0.070728263 0.073811071 0.075145319 0.076844025 0.078438553 0.080068820 0.082802492 0.089173366 0.090330549 0.093071554 0.101960314 0.102888296 0.104528324 0.109277777 0.109876710 0.112986053 0.113871481 0.115694606 0.119693167 0.130879905 0.134968595 0.136426704 0.138205177 0.142342815 0.147791578 0.152784283 0.165801516 0.167139115 0.171081839 0.176958218 0.178751769 0.181825486 0.197760428 0.201273560 0.206506734 0.218997421 0.223390090 0.235571668 0.255828972 0.281441400 0.299154034 0.316107901 0.362182146 0.377917185 0.399444655 0.425253722 0.474916705 0.523198655 0.526014472 0.598234232 0.619276913 0.622637007 0.640983450 0.706713363 0.745983646 0.757174273 0.758661762 0.765985578 0.780761627 0.787334414 0.787940509 0.793967129 0.798885263 0.804860256 0.818006279 0.829445130 0.832584622 0.840053504 0.841384219 0.847236273 0.853074214 0.881843377 0.887967954 0.892863854 0.896938570 0.907634458 0.916808347 0.918961538 0.933182744 0.938513309 1.071276269 1.128996365 1.294303850</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.47865218" y3="0.63161412" z3="1.93510106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.21456995" y3="0.93064109" z3="2.70187865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.92131963" y3="0.85988356" z3="0.95073921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.58647303" y3="1.272095" z3="2.05828683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.11165842" y3="-0.84771942" z3="2.04093629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.46913876" y3="-1.12304308" z3="1.18542839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.02584729" y3="-1.46355567" z3="1.94751952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.38035669" y3="-1.2296995" z3="3.32973662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43658972" y3="-0.65752612" z3="3.40409745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.1014425" y3="-2.29690109" z3="3.28922602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20591365" y3="-0.99764447" z3="4.6046632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.16338991" y3="-1.54481442" z3="4.5196152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.42792233" y3="0.07530378" z3="4.73239103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47891926" y3="-1.50815097" z3="5.81667256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84348017" y3="-1.06969673" z3="7.70042526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.25116503" y3="-1.82736289" z3="7.16082397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17656258" y3="-1.58661895" z3="8.62038996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97463324" y3="0.13380585" z3="8.07488879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60311997" y3="0.84539606" z3="8.64276563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.66974798" y3="0.67352763" z3="7.15715764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.27277139" y3="-0.21669112" z3="8.90197448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.05048486" y3="-1.09415355" z3="9.53914424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.4900773" y3="0.6134122" z3="9.59754645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54633572" y3="-0.48280864" z3="8.09006266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.37076612" y3="-0.68286963" z3="8.79880807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.82594793" y3="0.4444788" z3="7.55455552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.46444689" y3="-1.63149848" z3="7.08642063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.44626173" y3="-1.81354156" z3="6.61780421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.14517803" y3="-2.56956634" z3="7.57381083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.74942655" y3="-1.41565576" z3="6.27499642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39266764" y3="-2.78969436" z3="5.95636028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.72177671" y3="-2.97017786" z3="7.03286591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02305231" y3="-0.67179442" z3="6.83682894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.17436919" y3="0.4013788" z3="6.68397748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.21743223" y3="1.73457493" z3="7.93112057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.18942867" y3="2.11166526" z3="8.07568743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.89916852" y3="2.60184768" z3="7.94645651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.27488157" y3="1.28900179" z3="6.92285349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.59803525" y3="0.73128417" z3="9.01739223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.64365543" y3="1.25441634" z3="9.9888351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.62260042" y3="0.36062302" z3="8.82778497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65942513" y3="-0.46601219" z3="9.17467957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.99868275" y3="-1.0810787" z3="10.02713367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.63763137" y3="-0.14040051" z3="9.43422436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63569449" y3="-1.42147734" z3="7.99253989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.25327728" y3="-2.62045376" z3="8.17850803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45649932" y3="-1.24500527" z3="7.26023662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4787,.6316,1.9351;-5.2146,.9306,2.7019;-4.9213,.8599,.9507;-3.5865,1.2721,2.0583;-4.1117,-.8477,2.0409;-3.4691,-1.123,1.1854;-5.0258,-1.4636,1.9475;-3.3804,-1.2297,3.3297;-2.4366,-.6575,3.4041;-3.1014,-2.2969,3.2892;-4.2059,-.9976,4.6047;-5.1634,-1.5448,4.5196;-4.4279,.0753,4.7324;-3.4789,-1.5082,5.8167;-1.8435,-1.0697,7.7004;-1.2512,-1.8274,7.1608;-2.1766,-1.5866,8.6204;-.9746,.1338,8.0749;-1.6031,.8454,8.6428;-.6697,.6735,7.1572;.2728,-.2167,8.902;.0505,-1.0942,9.5391;.4901,.6134,9.5975;1.5463,-.4828,8.0901;2.3708,-.6829,8.7988;1.8259,.4445,7.5546;1.4644,-1.6315,7.0864;2.4463,-1.8135,6.6178;1.1452,-2.5696,7.5738;.7494,-1.4157,6.275;-3.3927,-2.7897,5.9564;-3.7218,-2.9702,7.0329;-3.0231,-.6718,6.8368;-3.1744,.4014,6.684;-5.2174,1.7346,7.9311;-4.1894,2.1117,8.0757;-5.8992,2.6018,7.9465;-5.2749,1.289,6.9229;-5.598,.7313,9.0174;-5.6437,1.2544,9.9888;-6.6226,.3606,8.8278;-4.6594,-.466,9.1747;-4.9987,-1.0811,10.0271;-3.6376,-.1404,9.4342;-4.6357,-1.4215,7.9925;-4.2533,-2.6205,8.1785;-5.4565,-1.245,7.2602;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258013694229</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">0.000768637625 0.000192394259 0.028202956220 0.008444787879</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">-0.102494513 -0.000035986 0.000070017 0.000203880 0.000299642 0.000558418 0.000974255 0.001300692 0.001559189 0.001911623 0.002253791 0.003260233 0.003994522 0.004394300 0.004641400 0.005268927 0.006096080 0.006401275 0.007771937 0.008278737 0.008819019 0.011556794 0.013157971 0.014189161 0.015372063 0.017367417 0.019417851 0.024560760 0.026397837 0.030899741 0.032839419 0.034730616 0.039994318 0.041722333 0.042478163 0.043175702 0.045293497 0.045849033 0.048373657 0.049746995 0.051642216 0.052098026 0.052283349 0.054818785 0.055109638 0.055619794 0.057347899 0.059317612 0.062833483 0.064041081 0.069326417 0.070556615 0.070728265 0.073811606 0.075145198 0.076858049 0.078439080 0.080069561 0.082804092 0.089178575 0.090330549 0.093073848 0.101960335 0.102888194 0.104529630 0.109283317 0.109877122 0.112986205 0.113875698 0.115694665 0.119693482 0.130884013 0.134969145 0.136426760 0.138205537 0.142343088 0.147796371 0.152789384 0.165804731 0.167148494 0.171088637 0.176960718 0.178754509 0.181827306 0.197761383 0.201316418 0.206509971 0.219001750 0.223404985 0.235605427 0.255829734 0.281446483 0.299175880 0.316123241 0.362182014 0.377945343 0.399468652 0.425277521 0.475015634 0.523205867 0.526046076 0.598270756 0.619316452 0.622637003 0.641050564 0.706741619 0.746000981 0.757174300 0.758664837 0.765986459 0.780804778 0.787335725 0.787941361 0.793967501 0.798886265 0.804948123 0.818023697 0.829447269 0.832586353 0.840060658 0.841384400 0.847237356 0.853102645 0.881855497 0.887968337 0.892865479 0.896944853 0.907634607 0.916812271 0.918970455 0.933199906 0.938518395 1.071279230 1.129003188 1.294305197</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.47858192" y3="0.62389722" z3="1.93186021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.21906156" y3="0.91934851" z3="2.6959323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.91810426" y3="0.8508874" z3="0.94528019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.5891258" y3="1.26774581" z3="2.05952144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.10652211" y3="-0.85384512" z3="2.03839303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.46010859" y3="-1.12644656" z3="1.18463165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.01824649" y3="-1.47321638" z3="1.94170311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.37774575" y3="-1.23315942" z3="3.32982248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43438044" y3="-0.65943085" z3="3.40550579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.09679821" y3="-2.29961304" z3="3.29054988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20662637" y3="-1.00157263" z3="4.60283893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.1633959" y3="-1.5492968" z3="4.51514073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.4295669" y3="0.07104583" z3="4.72993418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.4825386" y3="-1.51213474" z3="5.81652802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84718599" y3="-1.07552845" z3="7.70061834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.25122952" y3="-1.82835024" z3="7.15876118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18154797" y3="-1.59783054" z3="8.61646821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98211355" y3="0.12744459" z3="8.08456259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61197691" y3="0.8322609" z3="8.65904827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.68007183" y3="0.67597043" z3="7.17132902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26718542" y3="-0.22688326" z3="8.90693043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.05012325" y3="-1.11376221" z3="9.53287657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.48066466" y3="0.59528481" z3="9.61282612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54083887" y3="-0.47619845" z3="8.09081016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.36730923" y3="-0.68020922" z3="8.79576698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.81439728" y3="0.45892722" z3="7.56607755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.46426165" y3="-1.6129507" z3="7.07348239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.44892883" y3="-1.7853386" z3="6.60507744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.14703787" y3="-2.5584245" z3="7.54927671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.75009938" y3="-1.38948173" z3="6.2615749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39971239" y3="-2.79370218" z3="5.95796037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.73171916" y3="-2.97188847" z3="7.03416451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02542292" y3="-0.67573107" z3="6.83587996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.17332844" y3="0.39761322" z3="6.68112946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.20180545" y3="1.74245882" z3="7.93639934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.16999813" y3="2.10965654" z3="8.08076493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.87551834" y3="2.616138" z3="7.95528257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.26501522" y3="1.30047201" z3="6.9268217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.59023209" y3="0.73921718" z3="9.02026789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.63238996" y3="1.26040819" z3="9.99297865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.6175933" y3="0.37661323" z3="8.82933135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.66063763" y3="-0.46536337" z3="9.17597005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00585563" y3="-1.07983074" z3="10.0267565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.63667508" y3="-0.14818878" z3="9.43797413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64157485" y3="-1.41931871" z3="7.99255073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26457928" y3="-2.62003097" z3="8.17797638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46134392" y3="-1.2383249" z3="7.26001451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4786,.6239,1.9319;-5.2191,.9193,2.6959;-4.9181,.8509,.9453;-3.5891,1.2677,2.0595;-4.1065,-.8538,2.0384;-3.4601,-1.1264,1.1846;-5.0182,-1.4732,1.9417;-3.3777,-1.2332,3.3298;-2.4344,-.6594,3.4055;-3.0968,-2.2996,3.2905;-4.2066,-1.0016,4.6028;-5.1634,-1.5493,4.5151;-4.4296,.071,4.7299;-3.4825,-1.5121,5.8165;-1.8472,-1.0755,7.7006;-1.2512,-1.8284,7.1588;-2.1815,-1.5978,8.6165;-.9821,.1274,8.0846;-1.612,.8323,8.659;-.6801,.676,7.1713;.2672,-.2269,8.9069;.0501,-1.1138,9.5329;.4807,.5953,9.6128;1.5408,-.4762,8.0908;2.3673,-.6802,8.7958;1.8144,.4589,7.5661;1.4643,-1.613,7.0735;2.4489,-1.7853,6.6051;1.147,-2.5584,7.5493;.7501,-1.3895,6.2616;-3.3997,-2.7937,5.958;-3.7317,-2.9719,7.0342;-3.0254,-.6757,6.8359;-3.1733,.3976,6.6811;-5.2018,1.7425,7.9364;-4.17,2.1097,8.0808;-5.8755,2.6161,7.9553;-5.265,1.3005,6.9268;-5.5902,.7392,9.0203;-5.6324,1.2604,9.993;-6.6176,.3766,8.8293;-4.6606,-.4654,9.176;-5.0059,-1.0798,10.0268;-3.6367,-.1482,9.438;-4.6416,-1.4193,7.9926;-4.2646,-2.62,8.178;-5.4613,-1.2383,7.26;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258017489040</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">0.000562022290 0.000139559369 0.027388793731 0.008409395371</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">-0.102495029 -0.000162630 0.000081518 0.000266564 0.000313523 0.000466836 0.000860323 0.001292635 0.001485737 0.001932945 0.002215176 0.003286367 0.003914967 0.004188104 0.004602998 0.005169470 0.005603518 0.006354609 0.007753773 0.008286462 0.008807392 0.011555486 0.013148162 0.014204341 0.015372762 0.017368904 0.019417994 0.024561593 0.026389373 0.030899256 0.032839224 0.034733956 0.039993435 0.041651677 0.042479537 0.043176046 0.045293950 0.045849030 0.048338826 0.049748593 0.051643844 0.052096796 0.052283620 0.054814257 0.055107039 0.055626404 0.057336497 0.059315605 0.062829365 0.064030154 0.069319767 0.070558259 0.070722863 0.073812204 0.075144094 0.076863663 0.078438590 0.080070390 0.082804002 0.089151873 0.090330358 0.093072458 0.101960287 0.102879666 0.104516984 0.109264232 0.109876198 0.112977936 0.113873176 0.115691285 0.119691809 0.130843974 0.134967766 0.136398144 0.138202736 0.142341548 0.147797854 0.152787993 0.165785698 0.167140948 0.171089631 0.176946649 0.178752686 0.181778330 0.197761786 0.201311166 0.206471605 0.218998882 0.223348316 0.235389017 0.255562204 0.281419946 0.299156462 0.315967661 0.361841564 0.377943098 0.399469749 0.425191489 0.474911719 0.523203485 0.526031766 0.598268019 0.619304038 0.622635906 0.640956342 0.706713063 0.745987538 0.757147054 0.758344075 0.765969797 0.780799604 0.787334236 0.787936707 0.793964488 0.798863521 0.804927665 0.817875546 0.829438881 0.832431781 0.839656704 0.841383175 0.847198964 0.853089128 0.881781740 0.887955206 0.892856456 0.896924572 0.907633542 0.916808439 0.918968853 0.933019327 0.938510377 1.071273106 1.129001377 1.294302591</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.48764829" y3="0.61758838" z3="1.92250995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.21847579" y3="0.92133813" z3="2.69211864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.93714728" y3="0.83961074" z3="0.93983011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.59479547" y3="1.25866404" z3="2.03594407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.12099043" y3="-0.86132885" z3="2.03535417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.48209018" y3="-1.14233111" z3="1.17928223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.03601354" y3="-1.47652979" z3="1.94896791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.38532669" y3="-1.23705882" z3="3.32334581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43930243" y3="-0.66727398" z3="3.39028176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.10938921" y3="-2.30524066" z3="3.28814754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20547077" y3="-0.99547568" z3="4.59944525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.16674574" y3="-1.53591463" z3="4.51794708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.41982957" y3="0.07900977" z3="4.72469836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48020446" y3="-1.50876659" z3="5.81140583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84550988" y3="-1.07762421" z3="7.69726934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.2463227" y3="-1.82611774" z3="7.15190433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18192397" y3="-1.60709701" z3="8.60891047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98344362" y3="0.12457128" z3="8.09114449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61676443" y3="0.82652393" z3="8.66570882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.67697396" y3="0.67729122" z3="7.18172207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26197891" y3="-0.23313872" z3="8.91826282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.04282167" y3="-1.12534492" z3="9.53601331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.46943881" y3="0.58393904" z3="9.63220881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54144228" y3="-0.47346179" z3="8.10731454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.36370643" y3="-0.68405632" z3="8.81579254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.81796541" y3="0.46726001" z3="7.59346634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.4711982" y3="-1.60044333" z3="7.0780763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.4558969" y3="-1.76405233" z3="6.60790289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.15823338" y3="-2.5520203" z3="7.5437671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.75625816" y3="-1.37222171" z3="6.26958831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39840596" y3="-2.79063784" z3="5.95040291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.7318658" y3="-2.97059735" z3="7.02591433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02230564" y3="-0.67466468" z3="6.83240805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.16903656" y3="0.399036" z3="6.67954645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.18908039" y3="1.74609724" z3="7.93999736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.15635511" y3="2.10904924" z3="8.08747159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.85969651" y3="2.6219599" z3="7.9608026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.25175992" y3="1.30794353" z3="6.92884556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.58317346" y3="0.74059011" z3="9.0193893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.62536808" y3="1.25863427" z3="9.99365046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.61138905" y3="0.38242178" z3="8.82527706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65831689" y3="-0.46795374" z3="9.17282759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00735094" y3="-1.08352538" z3="10.0209496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.63376394" y3="-0.15555512" z3="9.43771473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64020285" y3="-1.41865368" z3="7.9870977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26461278" y3="-2.62029711" z3="8.16977619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45937186" y3="-1.23480796" z3="7.2549492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4876,.6176,1.9225;-5.2185,.9213,2.6921;-4.9371,.8396,.9398;-3.5948,1.2587,2.0359;-4.121,-.8613,2.0354;-3.4821,-1.1423,1.1793;-5.036,-1.4765,1.949;-3.3853,-1.2371,3.3233;-2.4393,-.6673,3.3903;-3.1094,-2.3052,3.2881;-4.2055,-.9955,4.5994;-5.1667,-1.5359,4.5179;-4.4198,.079,4.7247;-3.4802,-1.5088,5.8114;-1.8455,-1.0776,7.6973;-1.2463,-1.8261,7.1519;-2.1819,-1.6071,8.6089;-.9834,.1246,8.0911;-1.6168,.8265,8.6657;-.677,.6773,7.1817;.262,-.2331,8.9183;.0428,-1.1253,9.536;.4694,.5839,9.6322;1.5414,-.4735,8.1073;2.3637,-.6841,8.8158;1.818,.4673,7.5935;1.4712,-1.6004,7.0781;2.4559,-1.7641,6.6079;1.1582,-2.552,7.5438;.7563,-1.3722,6.2696;-3.3984,-2.7906,5.9504;-3.7319,-2.9706,7.0259;-3.0223,-.6747,6.8324;-3.169,.399,6.6795;-5.1891,1.7461,7.94;-4.1564,2.109,8.0875;-5.8597,2.622,7.9608;-5.2518,1.3079,6.9288;-5.5832,.7406,9.0194;-5.6254,1.2586,9.9937;-6.6114,.3824,8.8253;-4.6583,-.468,9.1728;-5.0074,-1.0835,10.0209;-3.6338,-.1556,9.4377;-4.6402,-1.4187,7.9871;-4.2646,-2.6203,8.1698;-5.4594,-1.2348,7.2549;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258019301049</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">0.000699989211 0.000158821945 0.025953665151 0.008418429011</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">-0.102495652 -0.000240083 0.000060713 0.000128757 0.000328982 0.000486067 0.000777215 0.001289701 0.001486503 0.002083206 0.002235293 0.003240179 0.003879204 0.004288433 0.004575286 0.005171907 0.005665450 0.006359636 0.007747208 0.008300662 0.008809208 0.011555567 0.013130553 0.014216039 0.015372527 0.017373401 0.019425901 0.024561324 0.026382255 0.030900459 0.032839165 0.034739979 0.039992905 0.041673655 0.042484198 0.043173714 0.045295023 0.045851854 0.048337289 0.049754048 0.051647762 0.052106118 0.052283516 0.054816137 0.055107258 0.055652754 0.057336083 0.059306110 0.062836299 0.064030275 0.069325252 0.070557066 0.070732118 0.073811852 0.075144575 0.076843593 0.078435885 0.080067917 0.082800106 0.089152931 0.090331008 0.093076760 0.101959840 0.102874391 0.104515957 0.109266580 0.109877492 0.112975272 0.113879501 0.115691296 0.119692647 0.130843994 0.134967077 0.136398168 0.138202228 0.142339985 0.147802763 0.152789520 0.165782141 0.167146312 0.171095609 0.176931302 0.178755706 0.181780224 0.197767131 0.201318744 0.206471583 0.219004925 0.223280230 0.235395458 0.255543061 0.281418983 0.299148357 0.315958414 0.361795142 0.377953061 0.399474494 0.425214449 0.474924898 0.523212743 0.526085931 0.598278255 0.619314950 0.622635322 0.640965316 0.706717041 0.745998370 0.757146991 0.758353633 0.765957513 0.780799608 0.787334908 0.787941266 0.793967521 0.798866527 0.804997725 0.817867683 0.829437612 0.832441214 0.839673925 0.841383696 0.847201967 0.853084774 0.881757295 0.887952862 0.892857334 0.896925141 0.907629398 0.916809379 0.918958142 0.933045440 0.938521203 1.071272467 1.129007658 1.294299123</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.48117387" y3="0.61349548" z3="1.91086019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.20213394" y3="0.93539595" z3="2.68353531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.93357355" y3="0.83503532" z3="0.92921288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.57650628" y3="1.24116978" z3="2.01309932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.13473495" y3="-0.86965588" z3="2.0321358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.50588962" y3="-1.16568409" z3="1.1727519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.05899441" y3="-1.47374232" z3="1.95710526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39375867" y3="-1.24462017" z3="3.31783846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43978742" y3="-0.68632048" z3="3.37251757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.13171419" y3="-2.31624859" z3="3.28889033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20015639" y3="-0.9823526" z3="4.59941898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.16979534" y3="-1.50996096" z3="4.52859566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.39919821" y3="0.09552517" z3="4.7194917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47348684" y3="-1.49842037" z3="5.80971195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84220605" y3="-1.07390412" z3="7.70029676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.24318987" y3="-1.82064596" z3="7.1533641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17912611" y3="-1.60547604" z3="8.60993763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98037775" y3="0.12679486" z3="8.09916649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61328489" y3="0.82535439" z3="8.67822145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.67565971" y3="0.68457753" z3="7.19237274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26610342" y3="-0.23366588" z3="8.92268744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.04813231" y3="-1.12587406" z3="9.53971437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.47587901" y3="0.582181" z3="9.63612533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.5429733" y3="-0.47419107" z3="8.10939533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.36648537" y3="-0.68596525" z3="8.81493896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.81811495" y3="0.4663657" z3="7.59647255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.47116882" y3="-1.59905803" z3="7.07913192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.45828865" y3="-1.76607391" z3="6.61368527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.15162873" y3="-2.5495599" z3="7.54237223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.76106541" y3="-1.36597163" z3="6.26612403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39063882" y3="-2.78073345" z3="5.94408788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.72668079" y3="-2.96507769" z3="7.01871306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01807011" y3="-0.66815589" z3="6.83503265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.16523182" y3="0.4061985" z3="6.68675831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.19588326" y3="1.74515522" z3="7.94744571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.16457256" y3="2.11131359" z3="8.09894254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.86966775" y3="2.61873036" z3="7.9701507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.2549753" y3="1.31083282" z3="6.93414852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.58868709" y3="0.73359944" z3="9.02229383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.63479056" y3="1.24742239" z3="9.99881312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.61524223" y3="0.37217845" z3="8.82450773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65962301" y3="-0.47194751" z3="9.17270937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00729978" y3="-1.0920789" z3="10.01842453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.63633298" y3="-0.1565639" z3="9.43957718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63758223" y3="-1.41797438" z3="7.98305928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26205978" y3="-2.62020829" z3="8.16201401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45523786" y3="-1.23185737" z3="7.24950152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4812,.6135,1.9109;-5.2021,.9354,2.6835;-4.9336,.835,.9292;-3.5765,1.2412,2.0131;-4.1347,-.8697,2.0321;-3.5059,-1.1657,1.1728;-5.059,-1.4737,1.9571;-3.3938,-1.2446,3.3178;-2.4398,-.6863,3.3725;-3.1317,-2.3162,3.2889;-4.2002,-.9824,4.5994;-5.1698,-1.51,4.5286;-4.3992,.0955,4.7195;-3.4735,-1.4984,5.8097;-1.8422,-1.0739,7.7003;-1.2432,-1.8206,7.1534;-2.1791,-1.6055,8.6099;-.9804,.1268,8.0992;-1.6133,.8254,8.6782;-.6757,.6846,7.1924;.2661,-.2337,8.9227;.0481,-1.1259,9.5397;.4759,.5822,9.6361;1.543,-.4742,8.1094;2.3665,-.686,8.8149;1.8181,.4664,7.5965;1.4712,-1.5991,7.0791;2.4583,-1.7661,6.6137;1.1516,-2.5496,7.5424;.7611,-1.366,6.2661;-3.3906,-2.7807,5.9441;-3.7267,-2.9651,7.0187;-3.0181,-.6682,6.835;-3.1652,.4062,6.6868;-5.1959,1.7452,7.9474;-4.1646,2.1113,8.0989;-5.8697,2.6187,7.9702;-5.255,1.3108,6.9341;-5.5887,.7336,9.0223;-5.6348,1.2474,9.9988;-6.6152,.3722,8.8245;-4.6596,-.4719,9.1727;-5.0073,-1.0921,10.0184;-3.6363,-.1566,9.4396;-4.6376,-1.418,7.9831;-4.2621,-2.6202,8.162;-5.4552,-1.2319,7.2495;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258018643468</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">0.001049229548 0.000238682733 0.025492886029 0.008437288543</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">-0.102496169 -0.000064431 0.000073514 0.000135993 0.000330868 0.000514742 0.000777401 0.001289136 0.001487237 0.002105872 0.002248410 0.003241895 0.003878942 0.004332707 0.004578913 0.005171089 0.005691650 0.006364457 0.007752141 0.008306150 0.008813863 0.011555486 0.013131408 0.014233834 0.015374755 0.017381893 0.019439205 0.024560535 0.026382239 0.030902584 0.032839196 0.034744171 0.039992929 0.041704714 0.042485272 0.043173751 0.045295102 0.045854115 0.048337380 0.049763593 0.051650589 0.052115664 0.052285097 0.054817446 0.055107232 0.055688783 0.057336277 0.059305879 0.062839932 0.064030151 0.069335446 0.070562806 0.070730277 0.073811302 0.075144802 0.076844580 0.078439674 0.080069188 0.082803620 0.089152644 0.090331301 0.093080117 0.101960112 0.102874609 0.104516928 0.109265455 0.109879633 0.112980693 0.113885113 0.115692151 0.119693083 0.130846006 0.134973334 0.136398591 0.138203094 0.142340600 0.147802626 0.152813404 0.165784342 0.167155399 0.171115744 0.176943868 0.178757331 0.181779209 0.197765699 0.201318846 0.206475250 0.218998389 0.223291870 0.235547285 0.255550050 0.281460281 0.299150413 0.315963836 0.361804616 0.377959095 0.399490182 0.425252333 0.474963999 0.523224401 0.526157346 0.598277908 0.619316018 0.622635718 0.640973488 0.706723425 0.746021925 0.757146901 0.758364974 0.765975966 0.780802459 0.787335178 0.787943811 0.793973977 0.798891661 0.805043294 0.817911658 0.829438718 0.832438431 0.839676439 0.841391231 0.847204257 0.853125010 0.881804567 0.887958136 0.892857703 0.896926171 0.907631394 0.916813084 0.918978355 0.933118805 0.938529654 1.071272768 1.129009944 1.294299275</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.48129288" y3="0.60705443" z3="1.89841637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.19233925" y3="0.9391901" z3="2.67486824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.94151064" y3="0.82377921" z3="0.91889878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.57216186" y3="1.22898179" z3="1.98760643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.14716297" y3="-0.87781793" z3="2.02914161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.52729826" y3="-1.18621366" z3="1.16810088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.0774323" y3="-1.47324423" z3="1.96505283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40161337" y3="-1.2511042" z3="3.31242755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44089272" y3="-0.70339014" z3="3.35649668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.15214859" y3="-2.32610057" z3="3.29001098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.19651928" y3="-0.97052672" z3="4.59681679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.17355402" y3="-1.48589946" z3="4.53484805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.38100592" y3="0.11079597" z3="4.71180427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.4700792" y3="-1.48954" z3="5.80583851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84066926" y3="-1.07193925" z3="7.69898258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.24038927" y3="-1.81628275" z3="7.14962695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17963782" y3="-1.60817329" z3="8.60546098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.9784208" y3="0.12584844" z3="8.10508752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.6119497" y3="0.82339234" z3="8.68443357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.66921122" y3="0.68637074" z3="7.20143696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26445927" y3="-0.24193453" z3="8.93202359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.04246034" y3="-1.14167928" z3="9.53867531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.47069646" y3="0.56667243" z3="9.65660608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54582749" y3="-0.47431092" z3="8.12196197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.36556154" y3="-0.69468724" z3="8.83049818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.82552997" y3="0.4721751" z3="7.62015333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.47671806" y3="-1.58916151" z3="7.07938498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.4627986" y3="-1.7494857" z3="6.61087379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.16002469" y3="-2.54562421" z3="7.53288125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.76513777" y3="-1.35009293" z3="6.27084372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.38773823" y3="-2.77220966" z3="5.93673298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.72509602" y3="-2.95970928" z3="7.01078557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01520933" y3="-0.66235123" z3="6.83382266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.16188873" y3="0.41251257" z3="6.68883507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.19911354" y3="1.74413493" z3="7.95131118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.16865565" y3="2.11285281" z3="8.10020136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.87516395" y3="2.61577397" z3="7.97546056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.25906853" y3="1.30943178" z3="6.93856208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.58696844" y3="0.73204874" z3="9.02672604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.6300102" y3="1.24514944" z3="10.00352613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.61381872" y3="0.37003273" z3="8.8324953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65623503" y3="-0.47295927" z3="9.17218957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0013182" y3="-1.09567356" z3="10.01678754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.6328701" y3="-0.15710925" z3="9.43779978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63530122" y3="-1.41511155" z3="7.97960577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.2602171" y3="-2.61818484" z3="8.15449883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45273593" y3="-1.22634305" z3="7.24675266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4813,.6071,1.8984;-5.1923,.9392,2.6749;-4.9415,.8238,.9189;-3.5722,1.229,1.9876;-4.1472,-.8778,2.0291;-3.5273,-1.1862,1.1681;-5.0774,-1.4732,1.9651;-3.4016,-1.2511,3.3124;-2.4409,-.7034,3.3565;-3.1521,-2.3261,3.29;-4.1965,-.9705,4.5968;-5.1736,-1.4859,4.5348;-4.381,.1108,4.7118;-3.4701,-1.4895,5.8058;-1.8407,-1.0719,7.699;-1.2404,-1.8163,7.1496;-2.1796,-1.6082,8.6055;-.9784,.1258,8.1051;-1.6119,.8234,8.6844;-.6692,.6864,7.2014;.2645,-.2419,8.932;.0425,-1.1417,9.5387;.4707,.5667,9.6566;1.5458,-.4743,8.122;2.3656,-.6947,8.8305;1.8255,.4722,7.6202;1.4767,-1.5892,7.0794;2.4628,-1.7495,6.6109;1.16,-2.5456,7.5329;.7651,-1.3501,6.2708;-3.3877,-2.7722,5.9367;-3.7251,-2.9597,7.0108;-3.0152,-.6624,6.8338;-3.1619,.4125,6.6888;-5.1991,1.7441,7.9513;-4.1687,2.1129,8.1002;-5.8752,2.6158,7.9755;-5.2591,1.3094,6.9386;-5.587,.732,9.0267;-5.63,1.2451,10.0035;-6.6138,.37,8.8325;-4.6562,-.473,9.1722;-5.0013,-1.0957,10.0168;-3.6329,-.1571,9.4378;-4.6353,-1.4151,7.9796;-4.2602,-2.6182,8.1545;-5.4527,-1.2263,7.2468;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258019042004</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">0.000757548135 0.000205322442 0.027282068849 0.008417912222</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">-0.102496345 -0.000162427 0.000111910 0.000139481 0.000331736 0.000588913 0.000784033 0.001288815 0.001494026 0.002120824 0.002272284 0.003249856 0.003879837 0.004364626 0.004580105 0.005181839 0.005705956 0.006365898 0.007758270 0.008312033 0.008827649 0.011556186 0.013131525 0.014250133 0.015374681 0.017393474 0.019437656 0.024559908 0.026382258 0.030904911 0.032839458 0.034745908 0.039993080 0.041719474 0.042485763 0.043173900 0.045295123 0.045855255 0.048337622 0.049768648 0.051653748 0.052122954 0.052286167 0.054816328 0.055107408 0.055710925 0.057348277 0.059304774 0.062841857 0.064030052 0.069348040 0.070569064 0.070726815 0.073811691 0.075144529 0.076844357 0.078443747 0.080069420 0.082803820 0.089152569 0.090331426 0.093085645 0.101960250 0.102874696 0.104516708 0.109264377 0.109879919 0.112986218 0.113886484 0.115694000 0.119692999 0.130847784 0.134985202 0.136398249 0.138203717 0.142340559 0.147809273 0.152824509 0.165788500 0.167167560 0.171122477 0.176969996 0.178759105 0.181800872 0.197768631 0.201319961 0.206476113 0.219035094 0.223294859 0.235541416 0.255553119 0.281456561 0.299150744 0.315968802 0.361804439 0.377969533 0.399507767 0.425287859 0.475003954 0.523228550 0.526191348 0.598278455 0.619319919 0.622635858 0.640976872 0.706723825 0.746042536 0.757147812 0.758364937 0.766036580 0.780807722 0.787335167 0.787956089 0.793976297 0.798910092 0.805063986 0.817914938 0.829449030 0.832438932 0.839702215 0.841393102 0.847204542 0.853173848 0.881807896 0.887959681 0.892858808 0.896926614 0.907632530 0.916813173 0.919021966 0.933124953 0.938534947 1.071273661 1.129009887 1.294300216</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.48768948" y3="0.60475507" z3="1.89154677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.19112884" y3="0.9482697" z3="2.67082524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.95093973" y3="0.82288834" z3="0.91467056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.57112121" y3="1.2177361" z3="1.97267305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.16580762" y3="-0.88314062" z3="2.02546178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.55458033" y3="-1.20040391" z3="1.16138765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.10144821" y3="-1.47108339" z3="1.97037909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.41346306" y3="-1.25687589" z3="3.30458045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44929849" y3="-0.71447477" z3="3.33981609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.16995455" y3="-2.33300435" z3="3.28405758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.19755714" y3="-0.96788081" z3="4.59354887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.17819483" y3="-1.47724305" z3="4.53904167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.37538184" y3="0.114231" z3="4.70709696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46784058" y3="-1.4888288" z3="5.80016207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83729606" y3="-1.07558325" z3="7.69362065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.23236331" y3="-1.81251408" z3="7.13897168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17620438" y3="-1.62122151" z3="8.59450697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98223227" y3="0.1233018" z3="8.1128713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62169271" y3="0.81322559" z3="8.69554069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.67232191" y3="0.69242295" z3="7.21479576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25931239" y3="-0.24274887" z3="8.94155319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.0398258" y3="-1.14279826" z3="9.54602228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.46028733" y3="0.56497077" z3="9.66644388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54392982" y3="-0.46863233" z3="8.13554017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.36282545" y3="-0.68583656" z3="8.84494226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.81954286" y3="0.47898725" z3="7.63631837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.48456868" y3="-1.58100725" z3="7.09103693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.47527267" y3="-1.73705321" z3="6.62907432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.16755404" y3="-2.53865212" z3="7.54067009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.77764227" y3="-1.34179794" z3="6.27732046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.38638154" y3="-2.7717269" z3="5.92925165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.72529941" y3="-2.96035762" z3="7.00295057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01137482" y3="-0.66359145" z3="6.82904288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.15678075" y3="0.41157346" z3="6.68541964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.18363406" y3="1.74760741" z3="7.95452961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.15145352" y3="2.11038021" z3="8.10699217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.85522611" y3="2.62267268" z3="7.98155263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.24425138" y3="1.3180168" z3="6.93945104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.57850317" y3="0.73244457" z3="9.02484658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.6218728" y3="1.24179214" z3="10.00373279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.60639323" y3="0.37551346" z3="8.82646681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65337943" y3="-0.47706661" z3="9.16847624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00336201" y3="-1.10089189" z3="10.01026877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.62933001" y3="-0.16680493" z3="9.43779188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63350021" y3="-1.41606501" z3="7.97348744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26077706" y3="-2.62022506" z3="8.14600085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45020927" y3="-1.22394156" z3="7.24061345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4877,.6048,1.8915;-5.1911,.9483,2.6708;-4.9509,.8229,.9147;-3.5711,1.2177,1.9727;-4.1658,-.8831,2.0255;-3.5546,-1.2004,1.1614;-5.1014,-1.4711,1.9704;-3.4135,-1.2569,3.3046;-2.4493,-.7145,3.3398;-3.17,-2.333,3.2841;-4.1976,-.9679,4.5935;-5.1782,-1.4772,4.539;-4.3754,.1142,4.7071;-3.4678,-1.4888,5.8002;-1.8373,-1.0756,7.6936;-1.2324,-1.8125,7.139;-2.1762,-1.6212,8.5945;-.9822,.1233,8.1129;-1.6217,.8132,8.6955;-.6723,.6924,7.2148;.2593,-.2427,8.9416;.0398,-1.1428,9.546;.4603,.565,9.6664;1.5439,-.4686,8.1355;2.3628,-.6858,8.8449;1.8195,.479,7.6363;1.4846,-1.581,7.091;2.4753,-1.7371,6.6291;1.1676,-2.5387,7.5407;.7776,-1.3418,6.2773;-3.3864,-2.7717,5.9293;-3.7253,-2.9604,7.003;-3.0114,-.6636,6.829;-3.1568,.4116,6.6854;-5.1836,1.7476,7.9545;-4.1515,2.1104,8.107;-5.8552,2.6227,7.9816;-5.2443,1.318,6.9395;-5.5785,.7324,9.0248;-5.6219,1.2418,10.0037;-6.6064,.3755,8.8265;-4.6534,-.4771,9.1685;-5.0034,-1.1009,10.0103;-3.6293,-.1668,9.4378;-4.6335,-1.4161,7.9735;-4.2608,-2.6202,8.146;-5.4502,-1.2239,7.2406;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258019235756</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">0.000770858914 0.000236305497 0.025526421809 0.008400747242</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">-0.102496425 -0.000123636 0.000107271 0.000148357 0.000331864 0.000603164 0.000778393 0.001288358 0.001506292 0.002133323 0.002301750 0.003259352 0.003885362 0.004378424 0.004581049 0.005209244 0.005708920 0.006366093 0.007761198 0.008319791 0.008838365 0.011558468 0.013132826 0.014266617 0.015374782 0.017407903 0.019436519 0.024559505 0.026382567 0.030907441 0.032839568 0.034746871 0.039993231 0.041728089 0.042485719 0.043174670 0.045295112 0.045856032 0.048338018 0.049773103 0.051656036 0.052128058 0.052286222 0.054817830 0.055108253 0.055718065 0.057364335 0.059304851 0.062841196 0.064031025 0.069355875 0.070583811 0.070724462 0.073815485 0.075144817 0.076845310 0.078449874 0.080071351 0.082803388 0.089152875 0.090331537 0.093090319 0.101960105 0.102874997 0.104516543 0.109263174 0.109880027 0.112995689 0.113885831 0.115696323 0.119694836 0.130852418 0.134994404 0.136398206 0.138203989 0.142340796 0.147818293 0.152842919 0.165792876 0.167180914 0.171148384 0.177022726 0.178759110 0.181805306 0.197772955 0.201340853 0.206477987 0.219029264 0.223291344 0.235575404 0.255549910 0.281463991 0.299151953 0.315966337 0.361805054 0.377973049 0.399516272 0.425328494 0.475049571 0.523236350 0.526223434 0.598285557 0.619324459 0.622636242 0.640977257 0.706735187 0.746068855 0.757147666 0.758365199 0.766100153 0.780810684 0.787335438 0.787955598 0.793976933 0.798929479 0.805070005 0.817914003 0.829457154 0.832452964 0.839727266 0.841392675 0.847204721 0.853233809 0.881849056 0.887959230 0.892861459 0.896947211 0.907639239 0.916813649 0.919078748 0.933170284 0.938535228 1.071273684 1.129009867 1.294300230</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.49869526" y3="0.60172434" z3="1.89069925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.19999765" y3="0.9414748" z3="2.67215054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.96590119" y3="0.82000651" z3="0.9149967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.58407553" y3="1.21613821" z3="1.97040955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.1742749" y3="-0.8847861" z3="2.02215153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.56529952" y3="-1.19991519" z3="1.15636808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.10924816" y3="-1.47299947" z3="1.96830685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.41971695" y3="-1.26054238" z3="3.29936963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.45597857" y3="-0.71867537" z3="3.33419862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.17669858" y3="-2.3367305" z3="3.27709223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20189004" y3="-0.97297551" z3="4.5893111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.18194318" y3="-1.48266341" z3="4.5359575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.37969503" y3="0.10921375" z3="4.70322304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47068061" y3="-1.49373499" z3="5.79491724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83665898" y3="-1.07975537" z3="7.68557828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.22741406" y3="-1.81103961" z3="7.12843665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17589016" y3="-1.63200948" z3="8.58216746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.9864611" y3="0.11897237" z3="8.11361282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.63020018" y3="0.80604015" z3="8.69398131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.67220569" y3="0.6915262" z3="7.21937304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.2503865" y3="-0.24894808" z3="8.94976196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.02862493" y3="-1.15827247" z3="9.54269686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.4418788" y3="0.55231468" z3="9.68701229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54248547" y3="-0.46143641" z3="8.15121457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.35692906" y3="-0.6803399" z3="8.86616479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.81828937" y3="0.49208545" z3="7.66084636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.49443479" y3="-1.56777884" z3="7.09863735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.48741231" y3="-1.71677107" z3="6.64045652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.17964137" y3="-2.53019731" z3="7.54090123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.79028136" y3="-1.32753385" z3="6.28340207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.3910347" y3="-2.77649067" z3="5.92563117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.72991534" y3="-2.96298587" z3="7.00000483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01092248" y3="-0.66750426" z3="6.82144719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.15433054" y3="0.40759772" z3="6.67582035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.16487823" y3="1.75341733" z3="7.95542176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.12972284" y3="2.10784164" z3="8.10750462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.82969969" y3="2.63362567" z3="7.98568513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.23023012" y3="1.32696808" z3="6.9393625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.56634998" y3="0.73849223" z3="9.02347689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.60700849" y3="1.24616872" z3="10.00331946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.59642421" y3="0.38845704" z3="8.8239809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64908717" y3="-0.47716352" z3="9.16570501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00402626" y3="-1.09983122" z3="10.00637717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.62320917" y3="-0.17438732" z3="9.43659338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.6336645" y3="-1.41547333" z3="7.97031079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26350921" y3="-2.62048658" z3="8.14256142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45090971" y3="-1.22129954" z3="7.23875386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4987,.6017,1.8907;-5.2,.9415,2.6722;-4.9659,.82,.915;-3.5841,1.2161,1.9704;-4.1743,-.8848,2.0222;-3.5653,-1.1999,1.1564;-5.1092,-1.473,1.9683;-3.4197,-1.2605,3.2994;-2.456,-.7187,3.3342;-3.1767,-2.3367,3.2771;-4.2019,-.973,4.5893;-5.1819,-1.4827,4.536;-4.3797,.1092,4.7032;-3.4707,-1.4937,5.7949;-1.8367,-1.0798,7.6856;-1.2274,-1.811,7.1284;-2.1759,-1.632,8.5822;-.9865,.119,8.1136;-1.6302,.806,8.694;-.6722,.6915,7.2194;.2504,-.2489,8.9498;.0286,-1.1583,9.5427;.4419,.5523,9.687;1.5425,-.4614,8.1512;2.3569,-.6803,8.8662;1.8183,.4921,7.6608;1.4944,-1.5678,7.0986;2.4874,-1.7168,6.6405;1.1796,-2.5302,7.5409;.7903,-1.3275,6.2834;-3.391,-2.7765,5.9256;-3.7299,-2.963,7;-3.0109,-.6675,6.8214;-3.1543,.4076,6.6758;-5.1649,1.7534,7.9554;-4.1297,2.1078,8.1075;-5.8297,2.6336,7.9857;-5.2302,1.327,6.9394;-5.5663,.7385,9.0235;-5.607,1.2462,10.0033;-6.5964,.3885,8.824;-4.6491,-.4772,9.1657;-5.004,-1.0998,10.0064;-3.6232,-.1744,9.4366;-4.6337,-1.4155,7.9703;-4.2635,-2.6205,8.1426;-5.4509,-1.2213,7.2388;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258017564864</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">0.000912318546 0.000226169935 0.024402041599 0.008446352987</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">-0.102496813 -0.000242429 0.000107793 0.000163042 0.000337899 0.000596648 0.000730650 0.001279627 0.001530123 0.002130608 0.002335009 0.003314664 0.003714594 0.004418712 0.004579092 0.005264013 0.005705579 0.006361128 0.007767204 0.008330146 0.008829196 0.011560093 0.013135812 0.014270316 0.015377123 0.017428695 0.019423742 0.024559021 0.026387457 0.030908732 0.032839603 0.034746697 0.039993154 0.041731364 0.042486163 0.043182002 0.045294584 0.045856066 0.048337453 0.049776463 0.051659008 0.052127746 0.052285617 0.054817721 0.055106529 0.055735228 0.057378780 0.059313073 0.062849561 0.064031051 0.069365641 0.070618761 0.070722374 0.073817555 0.075136319 0.076846840 0.078448560 0.080063703 0.082802626 0.089153452 0.090331817 0.093097222 0.101960107 0.102875541 0.104514202 0.109250112 0.109878918 0.112992952 0.113885506 0.115697860 0.119694384 0.130862179 0.135000181 0.136385687 0.138203661 0.142341773 0.147823968 0.152871197 0.165783767 0.167182693 0.171144106 0.177131146 0.178756735 0.181804281 0.197773947 0.201374354 0.206480460 0.218830171 0.223203578 0.235636072 0.255478595 0.281469085 0.299165363 0.315928127 0.361795717 0.377990982 0.399523662 0.425388353 0.475088023 0.523235030 0.526236015 0.598307234 0.619375787 0.622637381 0.640980076 0.706726512 0.746076961 0.757145080 0.758366522 0.766159855 0.780834167 0.787336777 0.787958154 0.793976840 0.798941985 0.805070475 0.817813092 0.829484769 0.832423315 0.839737539 0.841385450 0.847205051 0.853245367 0.881834841 0.887956928 0.892860605 0.896949763 0.907606742 0.916813684 0.919074458 0.933206206 0.938537437 1.071274908 1.129009981 1.294300010</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.49236568" y3="0.60117364" z3="1.88344552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.1853484" y3="0.95580595" z3="2.66693524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.95987859" y3="0.82208566" z3="0.90919455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.56785093" y3="1.20303332" z3="1.95546545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.18743368" y3="-0.89010683" z3="2.01961447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.58661201" y3="-1.21691875" z3="1.15188584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.1304164" y3="-1.46686874" z3="1.9732943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.43085542" y3="-1.26961074" z3="3.29459757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.46158718" y3="-0.73590716" z3="3.32323075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.1972206" y3="-2.34790085" z3="3.27393959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20520834" y3="-0.97279455" z3="4.58736602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.18974356" y3="-1.47554897" z3="4.53964477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.37529695" y3="0.11086928" z3="4.69959265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47266006" y3="-1.49595864" z3="5.79131716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83567803" y3="-1.08530282" z3="7.68070814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.2215262" y3="-1.80858226" z3="7.1178515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17448405" y3="-1.64748307" z3="8.5718077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.9929588" y3="0.11505677" z3="8.12064637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.64243555" y3="0.79459959" z3="8.70428719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.6791036" y3="0.69594871" z3="7.23138499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24369022" y3="-0.25008363" z3="8.95699806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.02685007" y3="-1.15848733" z3="9.54874007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.43025527" y3="0.55057483" z3="9.69252327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53825102" y3="-0.45442801" z3="8.16163701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.35137195" y3="-0.6753653" z3="8.87723414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.81185372" y3="0.50279712" z3="7.67857497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.49800772" y3="-1.55237705" z3="7.10054939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.49337069" y3="-1.69236903" z3="6.64424159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.18637998" y3="-2.51989592" z3="7.53368738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.79547449" y3="-1.30793571" z3="6.28486786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39528539" y3="-2.77897653" z3="5.92107553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.73453665" y3="-2.965505" z3="6.99557251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01021485" y3="-0.67108435" z3="6.81778522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.15173965" y3="0.4042897" z3="6.67229789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.15000314" y3="1.75508287" z3="7.95935356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.11270753" y3="2.10322875" z3="8.11114034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.80980673" y3="2.63888143" z3="7.99220581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.21871624" y3="1.33131891" z3="6.94253483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.55651883" y3="0.74018636" z3="9.02536245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.59411214" y3="1.24619201" z3="10.00613124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.58862956" y3="0.39630782" z3="8.82553721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64595612" y3="-0.48089917" z3="9.16524964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00529209" y3="-1.10358086" z3="10.00408067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.61869443" y3="-0.18466283" z3="9.4381157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63402195" y3="-1.41687548" z3="7.96805638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26671859" y3="-2.62315973" z3="8.13814588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45137126" y3="-1.21942611" z3="7.23744349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4924,.6012,1.8834;-5.1853,.9558,2.6669;-4.9599,.8221,.9092;-3.5679,1.203,1.9555;-4.1874,-.8901,2.0196;-3.5866,-1.2169,1.1519;-5.1304,-1.4669,1.9733;-3.4309,-1.2696,3.2946;-2.4616,-.7359,3.3232;-3.1972,-2.3479,3.2739;-4.2052,-.9728,4.5874;-5.1897,-1.4755,4.5396;-4.3753,.1109,4.6996;-3.4727,-1.496,5.7913;-1.8357,-1.0853,7.6807;-1.2215,-1.8086,7.1179;-2.1745,-1.6475,8.5718;-.993,.1151,8.1206;-1.6424,.7946,8.7043;-.6791,.6959,7.2314;.2437,-.2501,8.957;.0269,-1.1585,9.5487;.4303,.5506,9.6925;1.5383,-.4544,8.1616;2.3514,-.6754,8.8772;1.8119,.5028,7.6786;1.498,-1.5524,7.1005;2.4934,-1.6924,6.6442;1.1864,-2.5199,7.5337;.7955,-1.3079,6.2849;-3.3953,-2.779,5.9211;-3.7345,-2.9655,6.9956;-3.0102,-.6711,6.8178;-3.1517,.4043,6.6723;-5.15,1.7551,7.9594;-4.1127,2.1032,8.1111;-5.8098,2.6389,7.9922;-5.2187,1.3313,6.9425;-5.5565,.7402,9.0254;-5.5941,1.2462,10.0061;-6.5886,.3963,8.8255;-4.646,-.4809,9.1652;-5.0053,-1.1036,10.0041;-3.6187,-.1847,9.4381;-4.634,-1.4169,7.9681;-4.2667,-2.6232,8.1381;-5.4514,-1.2194,7.2374;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258013505462</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">0.001194274478 0.000277492627 0.026089700252 0.008403818580</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">-0.102496947 -0.000250835 0.000105016 0.000163461 0.000337195 0.000596713 0.000728898 0.001296413 0.001540121 0.002133091 0.002348062 0.003330537 0.003720154 0.004427649 0.004578906 0.005422443 0.005730733 0.006360991 0.007778055 0.008343451 0.008841329 0.011565289 0.013135903 0.014288914 0.015379407 0.017456233 0.019425888 0.024559322 0.026398485 0.030908565 0.032839572 0.034747461 0.039993935 0.041740755 0.042486623 0.043187092 0.045294731 0.045856281 0.048337643 0.049776536 0.051659332 0.052133423 0.052296131 0.054817724 0.055106545 0.055745952 0.057392967 0.059319138 0.062848810 0.064034450 0.069365903 0.070629994 0.070744065 0.073816761 0.075137328 0.076846831 0.078449982 0.080064232 0.082802785 0.089154528 0.090332031 0.093107965 0.101960223 0.102875527 0.104515553 0.109248507 0.109878885 0.112998667 0.113885001 0.115698595 0.119695149 0.130882643 0.135016683 0.136385617 0.138206873 0.142342887 0.147823641 0.152890277 0.165783174 0.167184283 0.171144516 0.177286351 0.178758801 0.181805335 0.197787687 0.201397299 0.206484648 0.218832765 0.223199444 0.235653469 0.255480887 0.281490911 0.299170361 0.315930055 0.361796283 0.378027404 0.399535259 0.425504443 0.475179698 0.523236991 0.526238571 0.598373376 0.619516137 0.622637340 0.640979759 0.706745165 0.746079540 0.757146624 0.758367027 0.766314094 0.780841964 0.787336845 0.787961346 0.793977250 0.798944590 0.805071003 0.817814789 0.829562189 0.832446859 0.839753556 0.841387008 0.847204923 0.853245334 0.881886253 0.887956287 0.892861030 0.896949632 0.907607064 0.916815895 0.919096022 0.933240938 0.938538280 1.071278803 1.129011222 1.294300403</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">45</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.48445155" y3="0.6002857" z3="1.87838089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.16704812" y3="0.96569173" z3="2.66540943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.95698295" y3="0.82449716" z3="0.90649229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.55164077" y3="1.18943873" z3="1.94293436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.19972612" y3="-0.89434747" z3="2.01698608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.6079816" y3="-1.23243285" z3="1.14730151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.15143631" y3="-1.45731385" z3="1.97660506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.44263601" y3="-1.28144424" z3="3.28925253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.46672735" y3="-0.7603021" z3="3.31362929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.2233103" y3="-2.36330054" z3="3.26979305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20791514" y3="-0.97169282" z3="4.58478688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.19682211" y3="-1.46615911" z3="4.5437074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.36790722" y3="0.11402507" z3="4.69347112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47431622" y3="-1.49614604" z3="5.78756903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83615127" y3="-1.08693345" z3="7.67690599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.21937013" y3="-1.80668996" z3="7.11343742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.1745591" y3="-1.65195153" z3="8.56527639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99670373" y3="0.11267564" z3="8.12226225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.64865757" y3="0.78922552" z3="8.7055755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.68172793" y3="0.69651538" z3="7.23590792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.23783636" y3="-0.25514572" z3="8.96198642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.02066611" y3="-1.17631101" z3="9.53934251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.41584312" y3="0.53681804" z3="9.71360867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53700244" y3="-0.44351164" z3="8.16895286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.34989514" y3="-0.66189029" z3="8.8849412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.80436914" y3="0.51794537" z3="7.69141116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.50665398" y3="-1.53781545" z3="7.10417872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.50437189" y3="-1.67279424" z3="6.65173606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.19780259" y3="-2.50704515" z3="7.53357224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.80582806" y3="-1.29476553" z3="6.28696007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39805601" y3="-2.77926957" z3="5.91638787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.7375094" y3="-2.96628445" z3="6.99091343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01049234" y3="-0.6722519" z3="6.81412435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.15100611" y3="0.40325042" z3="6.66909518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.13919341" y3="1.75779238" z3="7.9649075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.10018982" y3="2.10037655" z3="8.11796592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.79465384" y3="2.64472236" z3="8.00144224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.21024458" y3="1.33845913" z3="6.9462144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.55019603" y3="0.74055683" z3="9.02724005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.58727461" y3="1.24339604" z3="10.00976925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.58302625" y3="0.4004687" z3="8.82521915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64372906" y3="-0.48358339" z3="9.16440934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00509187" y3="-1.10666782" z3="10.00195759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.61566755" y3="-0.19139889" z3="9.43777977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63450647" y3="-1.41741929" z3="7.96570066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26882957" y3="-2.62440905" z3="8.13377804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45201441" y3="-1.21752611" z3="7.2360728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4845,.6003,1.8784;-5.167,.9657,2.6654;-4.957,.8245,.9065;-3.5516,1.1894,1.9429;-4.1997,-.8943,2.017;-3.608,-1.2324,1.1473;-5.1514,-1.4573,1.9766;-3.4426,-1.2814,3.2893;-2.4667,-.7603,3.3136;-3.2233,-2.3633,3.2698;-4.2079,-.9717,4.5848;-5.1968,-1.4662,4.5437;-4.3679,.114,4.6935;-3.4743,-1.4961,5.7876;-1.8362,-1.0869,7.6769;-1.2194,-1.8067,7.1134;-2.1746,-1.652,8.5653;-.9967,.1127,8.1223;-1.6487,.7892,8.7056;-.6817,.6965,7.2359;.2378,-.2551,8.962;.0207,-1.1763,9.5393;.4158,.5368,9.7136;1.537,-.4435,8.169;2.3499,-.6619,8.8849;1.8044,.5179,7.6914;1.5067,-1.5378,7.1042;2.5044,-1.6728,6.6517;1.1978,-2.507,7.5336;.8058,-1.2948,6.287;-3.3981,-2.7793,5.9164;-3.7375,-2.9663,6.9909;-3.0105,-.6723,6.8141;-3.151,.4033,6.6691;-5.1392,1.7578,7.9649;-4.1002,2.1004,8.118;-5.7947,2.6447,8.0014;-5.2102,1.3385,6.9462;-5.5502,.7406,9.0272;-5.5873,1.2434,10.0098;-6.583,.4005,8.8252;-4.6437,-.4836,9.1644;-5.0051,-1.1067,10.002;-3.6157,-.1914,9.4378;-4.6345,-1.4174,7.9657;-4.2688,-2.6244,8.1338;-5.452,-1.2175,7.2361;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258005494232</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">0.001712430366 0.000359743266 0.029531689583 0.008437758227</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">-0.102497188 -0.000480856 0.000103474 0.000167815 0.000337468 0.000605927 0.000741314 0.001352163 0.001538097 0.002140258 0.002349700 0.003335530 0.003722608 0.004429999 0.004578583 0.005591912 0.005924399 0.006360958 0.007796441 0.008380249 0.008847461 0.011576617 0.013136970 0.014342313 0.015382534 0.017506513 0.019430392 0.024560256 0.026421839 0.030910204 0.032839580 0.034751322 0.039993742 0.041745113 0.042486670 0.043193618 0.045297339 0.045859693 0.048338361 0.049775944 0.051659259 0.052156372 0.052338326 0.054817208 0.055106625 0.055770812 0.057393824 0.059322948 0.062848357 0.064036056 0.069366593 0.070632075 0.070743825 0.073819302 0.075148215 0.076845373 0.078449028 0.080064512 0.082803503 0.089155137 0.090332616 0.093126321 0.101960430 0.102876715 0.104521052 0.109251157 0.109878985 0.113001113 0.113887037 0.115698897 0.119695208 0.130904364 0.135019785 0.136392734 0.138219217 0.142363952 0.147823638 0.152891806 0.165783799 0.167184033 0.171149331 0.177475003 0.178768648 0.181821350 0.197847523 0.201413471 0.206483644 0.218842097 0.223203935 0.235623186 0.255482001 0.281486126 0.299171461 0.315929456 0.361801493 0.378141785 0.399555205 0.425672088 0.475321813 0.523237587 0.526238821 0.598483990 0.619804903 0.622637338 0.640979621 0.706763692 0.746079365 0.757148184 0.758372232 0.766542876 0.780851882 0.787337202 0.787960975 0.793977927 0.798944513 0.805075352 0.817859526 0.829722721 0.832443966 0.839761150 0.841387064 0.847206428 0.853268500 0.881884526 0.887955886 0.892863972 0.896959338 0.907622206 0.916819429 0.919096790 0.933249872 0.938538443 1.071278470 1.129011130 1.294300291</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">46</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.47793645" y3="0.59704498" z3="1.87017864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.1525934" y3="0.97479399" z3="2.65870634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.9501475" y3="0.82370531" z3="0.89936327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.53719396" y3="1.17473677" z3="1.92827639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.21146884" y3="-0.90062524" z3="2.01384021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.62759514" y3="-1.24847627" z3="1.14291357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.16953261" y3="-1.45258579" z3="1.97962319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.4532266" y3="-1.29120562" z3="3.284623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.47252579" y3="-0.77907133" z3="3.30307046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.24324502" y3="-2.37387648" z3="3.26756812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.2097605" y3="-0.9714152" z3="4.58207314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.20266551" y3="-1.45828038" z3="4.54696726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.3616054" y3="0.11545792" z3="4.68735209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47548716" y3="-1.49706671" z3="5.78400147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83512122" y3="-1.09172815" z3="7.67258793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.21360395" y3="-1.80389783" z3="7.10329838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17488734" y3="-1.66737966" z3="8.55516746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00147659" y3="0.1083516" z3="8.1308453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.65789038" y3="0.77856094" z3="8.71723996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.68527913" y3="0.70035179" z3="7.24951342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.23206966" y3="-0.2590083" z3="8.97088191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.01912064" y3="-1.1766025" z3="9.5486988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.40755298" y3="0.53266781" z3="9.71772156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53369791" y3="-0.44080417" z3="8.18183173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.3430275" y3="-0.66765422" z3="8.90062789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.80421972" y3="0.52740046" z3="7.71687827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.50919478" y3="-1.52108807" z3="7.10107542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.50789541" y3="-1.64326255" z3="6.64702705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.20451337" y3="-2.50027281" z3="7.51532289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.80876653" y3="-1.26889019" z3="6.28595952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.40173848" y3="-2.78030852" z3="5.91265508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.74177129" y3="-2.96684937" z3="6.98741292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00919799" y3="-0.67416756" z3="6.81027452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.14749065" y3="0.40165763" z3="6.66528926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.12994307" y3="1.7603785" z3="7.969782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.08956577" y3="2.09908853" z3="8.1214626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.78237541" y3="2.64935042" z3="8.00934488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.20427302" y3="1.34316971" z3="6.95059376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.54247701" y3="0.74261557" z3="9.03077259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.57623048" y3="1.2437375" z3="10.01426456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.57690937" y3="0.40658646" z3="8.82978068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64001082" y3="-0.48506525" z3="9.16420534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00299031" y3="-1.10909009" z3="10.00052732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.61063027" y3="-0.19727778" z3="9.43785111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.6345912" y3="-1.41648377" z3="7.96354858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.2720622" y3="-2.6247497" z3="8.12967278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45204275" y3="-1.21313511" z3="7.2346792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4779,.597,1.8702;-5.1526,.9748,2.6587;-4.9501,.8237,.8994;-3.5372,1.1747,1.9283;-4.2115,-.9006,2.0138;-3.6276,-1.2485,1.1429;-5.1695,-1.4526,1.9796;-3.4532,-1.2912,3.2846;-2.4725,-.7791,3.3031;-3.2432,-2.3739,3.2676;-4.2098,-.9714,4.5821;-5.2027,-1.4583,4.547;-4.3616,.1155,4.6874;-3.4755,-1.4971,5.784;-1.8351,-1.0917,7.6726;-1.2136,-1.8039,7.1033;-2.1749,-1.6674,8.5552;-1.0015,.1084,8.1308;-1.6579,.7786,8.7172;-.6853,.7004,7.2495;.2321,-.259,8.9709;.0191,-1.1766,9.5487;.4076,.5327,9.7177;1.5337,-.4408,8.1818;2.343,-.6677,8.9006;1.8042,.5274,7.7169;1.5092,-1.5211,7.1011;2.5079,-1.6433,6.647;1.2045,-2.5003,7.5153;.8088,-1.2689,6.286;-3.4017,-2.7803,5.9127;-3.7418,-2.9668,6.9874;-3.0092,-.6742,6.8103;-3.1475,.4017,6.6653;-5.1299,1.7604,7.9698;-4.0896,2.0991,8.1215;-5.7824,2.6494,8.0093;-5.2043,1.3432,6.9506;-5.5425,.7426,9.0308;-5.5762,1.2437,10.0143;-6.5769,.4066,8.8298;-4.64,-.4851,9.1642;-5.003,-1.1091,10.0005;-3.6106,-.1973,9.4379;-4.6346,-1.4165,7.9635;-4.2721,-2.6247,8.1297;-5.452,-1.2131,7.2347;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257994559269</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">0.002047254080 0.000449945508 0.024978889491 0.008409588856</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">-0.102497392 -0.000636887 0.000109742 0.000166141 0.000337936 0.000623898 0.000737447 0.001378276 0.001547162 0.002144363 0.002350172 0.003335384 0.003736635 0.004435739 0.004578794 0.005604289 0.006265708 0.006366382 0.007812815 0.008499956 0.008864820 0.011594399 0.013139515 0.014453815 0.015386787 0.017598788 0.019441894 0.024561986 0.026452911 0.030914072 0.032839606 0.034759787 0.039995782 0.041749300 0.042486561 0.043201541 0.045306037 0.045867574 0.048338061 0.049776233 0.051660517 0.052184071 0.052471722 0.054817205 0.055110697 0.055785796 0.057392272 0.059323285 0.062844436 0.064037629 0.069365981 0.070631950 0.070746655 0.073832009 0.075153723 0.076844413 0.078449234 0.080071342 0.082803698 0.089156233 0.090333737 0.093150866 0.101960436 0.102882838 0.104525122 0.109253185 0.109878926 0.113005732 0.113890667 0.115698979 0.119697970 0.130931644 0.135022147 0.136418843 0.138235262 0.142410107 0.147827686 0.152896196 0.165789708 0.167190662 0.171166068 0.177680144 0.178781038 0.181839810 0.197942757 0.201416480 0.206483250 0.218837160 0.223203694 0.235603440 0.255479817 0.281484098 0.299171639 0.315937250 0.361807200 0.378351181 0.399612819 0.425971582 0.475515402 0.523237807 0.526239087 0.598720058 0.620244047 0.622637380 0.640979704 0.706778310 0.746081126 0.757149782 0.758379806 0.766868603 0.780853254 0.787337118 0.787960514 0.793978613 0.798950807 0.805085694 0.817888396 0.830028421 0.832441016 0.839764735 0.841387779 0.847209161 0.853382933 0.881905168 0.887958686 0.892867335 0.897003054 0.907635807 0.916819776 0.919106837 0.933278737 0.938548177 1.071278236 1.129011959 1.294300252</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">47</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.46892768" y3="0.59316556" z3="1.8604453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.13455927" y3="0.98377551" z3="2.65006225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.94372564" y3="0.82048881" z3="0.89058629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.52075787" y3="1.15879783" z3="1.91061764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.22138164" y3="-0.9069888" z3="2.01124044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.64645703" y3="-1.26797959" z3="1.13921514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.18734333" y3="-1.44626204" z3="1.98499725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.46266378" y3="-1.30108765" z3="3.28041072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.47467748" y3="-0.80179736" z3="3.29129796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.26822391" y3="-2.38794514" z3="3.26828469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20922336" y3="-0.96492336" z3="4.58025959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.20839434" y3="-1.44041448" z3="4.55241314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.34798396" y3="0.12452963" z3="4.68153945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47533675" y3="-1.49408945" z3="5.78116621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83539089" y3="-1.09257373" z3="7.67148979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.21193618" y3="-1.80135411" z3="7.10122965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17382434" y3="-1.6705357" z3="8.55135901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00482093" y3="0.1065403" z3="8.13525477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.66282547" y3="0.77247061" z3="8.72412722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.68992502" y3="0.70303169" z3="7.25735929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.22838854" y3="-0.26398605" z3="8.97556213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.01566416" y3="-1.1955376" z3="9.53813474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.39621964" y3="0.51807876" z3="9.74023529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53218928" y3="-0.43084392" z3="8.18565054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.34312066" y3="-0.6583406" z3="8.90068829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.79599215" y3="0.53986924" z3="7.72625001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.51128198" y3="-1.50529041" z3="7.10144439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.51036435" y3="-1.62471268" z3="6.64837604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.20902712" y3="-2.48366616" z3="7.51288798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.80980796" y3="-1.25154853" z3="6.28797726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.40313419" y3="-2.77773809" z3="5.90706161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.74462283" y3="-2.96634628" z3="6.98109228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00899782" y3="-0.67380862" z3="6.80954777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.14630999" y3="0.40231464" z3="6.6661571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.12034703" y3="1.76108366" z3="7.97629173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.07856164" y3="2.09540089" z3="8.12826059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.76930557" y3="2.65250715" z3="8.01851189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.19688621" y3="1.34690157" z3="6.95607911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.53647315" y3="0.74220693" z3="9.0348132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.56748854" y3="1.24105017" z3="10.01953325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.5724708" y3="0.41111412" z3="8.83356659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63915945" y3="-0.48971747" z3="9.16506551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00573436" y3="-1.11508451" z3="9.99885169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.60902014" y3="-0.20715077" z3="9.44121966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63545127" y3="-1.41724198" z3="7.96152471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.27478652" y3="-2.62667731" z3="8.1239735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45241151" y3="-1.21034739" z3="7.23323919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4689,.5932,1.8604;-5.1346,.9838,2.6501;-4.9437,.8205,.8906;-3.5208,1.1588,1.9106;-4.2214,-.907,2.0112;-3.6465,-1.268,1.1392;-5.1873,-1.4463,1.985;-3.4627,-1.3011,3.2804;-2.4747,-.8018,3.2913;-3.2682,-2.3879,3.2683;-4.2092,-.9649,4.5803;-5.2084,-1.4404,4.5524;-4.348,.1245,4.6815;-3.4753,-1.4941,5.7812;-1.8354,-1.0926,7.6715;-1.2119,-1.8014,7.1012;-2.1738,-1.6705,8.5514;-1.0048,.1065,8.1353;-1.6628,.7725,8.7241;-.6899,.703,7.2574;.2284,-.264,8.9756;.0157,-1.1955,9.5381;.3962,.5181,9.7402;1.5322,-.4308,8.1857;2.3431,-.6583,8.9007;1.796,.5399,7.7263;1.5113,-1.5053,7.1014;2.5104,-1.6247,6.6484;1.209,-2.4837,7.5129;.8098,-1.2515,6.288;-3.4031,-2.7777,5.9071;-3.7446,-2.9663,6.9811;-3.009,-.6738,6.8095;-3.1463,.4023,6.6662;-5.1203,1.7611,7.9763;-4.0786,2.0954,8.1283;-5.7693,2.6525,8.0185;-5.1969,1.3469,6.9561;-5.5365,.7422,9.0348;-5.5675,1.2411,10.0195;-6.5725,.4111,8.8336;-4.6392,-.4897,9.1651;-5.0057,-1.1151,9.9989;-3.609,-.2072,9.4412;-4.6355,-1.4172,7.9615;-4.2748,-2.6267,8.124;-5.4524,-1.2103,7.2332;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257986124822</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">0.002059410293 0.000460645981 0.026916960463 0.008432843173</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">-0.102497390 -0.000627622 0.000106847 0.000168702 0.000343134 0.000620368 0.000733812 0.001378307 0.001569686 0.002153159 0.002353337 0.003341641 0.003734615 0.004435397 0.004578820 0.005605478 0.006349885 0.006400137 0.007815792 0.008655009 0.008897298 0.011611803 0.013140647 0.014606783 0.015392206 0.017721280 0.019460347 0.024562877 0.026487840 0.030920811 0.032839958 0.034768485 0.040005641 0.041750370 0.042487593 0.043210397 0.045324292 0.045879742 0.048338402 0.049779269 0.051663719 0.052189282 0.052647411 0.054817756 0.055116352 0.055801487 0.057389394 0.059322642 0.062844029 0.064037319 0.069373805 0.070642342 0.070738778 0.073872999 0.075154825 0.076846334 0.078451918 0.080097998 0.082804992 0.089156863 0.090334481 0.093191286 0.101960328 0.102885946 0.104532792 0.109254332 0.109879186 0.113005955 0.113892571 0.115699379 0.119708984 0.130944472 0.135022267 0.136462368 0.138256578 0.142473163 0.147828225 0.152894784 0.165793689 0.167198888 0.171191877 0.177828943 0.178789217 0.181907274 0.198040076 0.201419015 0.206482494 0.218845340 0.223201560 0.235606448 0.255479953 0.281488775 0.299175559 0.315933786 0.361831437 0.378599374 0.399722558 0.426299969 0.475689773 0.523237537 0.526238983 0.598907578 0.620692877 0.622638972 0.640979561 0.706783351 0.746084841 0.757149970 0.758380884 0.767289314 0.780860364 0.787338218 0.787972227 0.793978614 0.798965238 0.805092345 0.817957037 0.830472420 0.832471884 0.839772089 0.841387670 0.847224712 0.853465337 0.881903450 0.887961712 0.892870250 0.897050502 0.907658674 0.916819673 0.919111629 0.933277877 0.938549701 1.071281050 1.129017013 1.294305763</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">48</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.45865377" y3="0.58789317" z3="1.85155698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.11228877" y3="0.99435026" z3="2.64416093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.93769254" y3="0.81531429" z3="0.8840792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.50104238" y3="1.13979707" z3="1.89009561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.23168837" y3="-0.91502499" z3="2.01047002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.66713794" y3="-1.28952531" z3="1.13755297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.20520182" y3="-1.44074488" z3="1.9934426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.4701828" y3="-1.31110421" z3="3.27744995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.47735715" y3="-0.8229199" z3="3.28115023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.28673596" y3="-2.39878508" z3="3.26989665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20599077" y3="-0.95974231" z3="4.57884356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.21019874" y3="-1.4244079" z3="4.55806949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.33284922" y3="0.1315131" z3="4.67453749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47355632" y3="-1.49010098" z3="5.77994056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83716965" y3="-1.09353687" z3="7.67400695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.21161625" y3="-1.79957016" z3="7.10183355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17905105" y3="-1.67684281" z3="8.55048779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00745678" y3="0.10381219" z3="8.1446135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.66538826" y3="0.76698986" z3="8.73642909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.69216763" y3="0.70498922" z3="7.26944034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.2265636" y3="-0.2701721" z3="8.98159492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.01857693" y3="-1.20027911" z3="9.54190844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.39568039" y3="0.50877298" z3="9.74360986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53039327" y3="-0.42845898" z3="8.19061286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.3415368" y3="-0.66040961" z3="8.90527464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.79301626" y3="0.54970446" z3="7.742381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.5150194" y3="-1.491084" z3="7.0921147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.51522255" y3="-1.59779572" z3="6.63605107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.21830316" y3="-2.47942339" z3="7.49028389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.81198146" y3="-1.23212884" z3="6.28130648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.40214073" y3="-2.77385024" z3="5.904097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.74586448" y3="-2.96405396" z3="6.9772433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.0088515" y3="-0.67172555" z3="6.81056598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.14485596" y3="0.40475743" z3="6.66885471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.11474594" y3="1.76416428" z3="7.98438396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.07186006" y3="2.09348156" z3="8.14071585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.76008191" y3="2.65820289" z3="8.02966542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.1907449" y3="1.35561073" z3="6.96165003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.53733856" y3="0.74118083" z3="9.03684471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.57108477" y3="1.2354037" z3="10.02389072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.57314633" y3="0.41306252" z3="8.83015715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64330606" y3="-0.49298365" z3="9.16517781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.01380087" y3="-1.12027185" z3="9.99576206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.61345299" y3="-0.21389707" z3="9.44521901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63784268" y3="-1.41674054" z3="7.95897997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.27794838" y3="-2.62656501" z3="8.11916071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45328556" y3="-1.20751825" z3="7.22978812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4587,.5879,1.8516;-5.1123,.9944,2.6442;-4.9377,.8153,.8841;-3.501,1.1398,1.8901;-4.2317,-.915,2.0105;-3.6671,-1.2895,1.1376;-5.2052,-1.4407,1.9934;-3.4702,-1.3111,3.2774;-2.4774,-.8229,3.2812;-3.2867,-2.3988,3.2699;-4.206,-.9597,4.5788;-5.2102,-1.4244,4.5581;-4.3328,.1315,4.6745;-3.4736,-1.4901,5.7799;-1.8372,-1.0935,7.674;-1.2116,-1.7996,7.1018;-2.1791,-1.6768,8.5505;-1.0075,.1038,8.1446;-1.6654,.767,8.7364;-.6922,.705,7.2694;.2266,-.2702,8.9816;.0186,-1.2003,9.5419;.3957,.5088,9.7436;1.5304,-.4285,8.1906;2.3415,-.6604,8.9053;1.793,.5497,7.7424;1.515,-1.4911,7.0921;2.5152,-1.5978,6.6361;1.2183,-2.4794,7.4903;.812,-1.2321,6.2813;-3.4021,-2.7739,5.9041;-3.7459,-2.9641,6.9772;-3.0089,-.6717,6.8106;-3.1449,.4048,6.6689;-5.1147,1.7642,7.9844;-4.0719,2.0935,8.1407;-5.7601,2.6582,8.0297;-5.1907,1.3556,6.9617;-5.5373,.7412,9.0368;-5.5711,1.2354,10.0239;-6.5731,.4131,8.8302;-4.6433,-.493,9.1652;-5.0138,-1.1203,9.9958;-3.6135,-.2139,9.4452;-4.6378,-1.4167,7.959;-4.2779,-2.6266,8.1192;-5.4533,-1.2075,7.2298;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257978949851</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">0.001895231292 0.000417363224 0.020723252013 0.008294820553</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">-0.102497178 -0.000508129 0.000093384 0.000168127 0.000340191 0.000613901 0.000747446 0.001379423 0.001562623 0.002162110 0.002358205 0.003346512 0.003739743 0.004436669 0.004578925 0.005613921 0.006350242 0.006428982 0.007815804 0.008731664 0.008987093 0.011619581 0.013140489 0.014754204 0.015397939 0.017883859 0.019483775 0.024564525 0.026512922 0.030927204 0.032841397 0.034773810 0.040014867 0.041754918 0.042491406 0.043231331 0.045352841 0.045891870 0.048341595 0.049783581 0.051668556 0.052191421 0.052785952 0.054820609 0.055119380 0.055803180 0.057387032 0.059320600 0.062843461 0.064037266 0.069381712 0.070660129 0.070735276 0.073912646 0.075154424 0.076849690 0.078453082 0.080141893 0.082803572 0.089160666 0.090334472 0.093241049 0.101960793 0.102886418 0.104542027 0.109252270 0.109879450 0.113008887 0.113892058 0.115700521 0.119712725 0.130957565 0.135024708 0.136498121 0.138266241 0.142499588 0.147844203 0.152914173 0.165795849 0.167208867 0.171196479 0.177871649 0.178791608 0.181936705 0.198074205 0.201420287 0.206481909 0.218859515 0.223232494 0.235566203 0.255494170 0.281484707 0.299200064 0.315991847 0.361840847 0.378798743 0.399880591 0.426686312 0.475779237 0.523238303 0.526245376 0.599098911 0.620907850 0.622639475 0.640981291 0.706783631 0.746090582 0.757149856 0.758402172 0.767618706 0.780864280 0.787338322 0.787972321 0.793978974 0.798986733 0.805091994 0.817959496 0.830876578 0.832468433 0.839772529 0.841388362 0.847236740 0.853524910 0.881992194 0.887980675 0.892870324 0.897071991 0.907665653 0.916823160 0.919145603 0.933293718 0.938562470 1.071280869 1.129017545 1.294306489</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">49</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.44973776" y3="0.57963214" z3="1.8404756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.09632769" y3="0.99544562" z3="2.63238324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.93085124" y3="0.80443123" z3="0.87315905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.48913112" y3="1.12410676" z3="1.87153043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.23477371" y3="-0.92314453" z3="2.00958229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.67739972" y3="-1.30844156" z3="1.13687926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.21249193" y3="-1.44053037" z3="2.00017532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.47257777" y3="-1.31747819" z3="3.27655762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.47394187" y3="-0.83944398" z3="3.27143592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.30102989" y3="-2.40784249" z3="3.27627764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.19926599" y3="-0.95076215" z3="4.57891463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.20928563" y3="-1.40394345" z3="4.56402432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.31430123" y3="0.14194357" z3="4.6704236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46912381" y3="-1.4846143" z3="5.7803308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83755769" y3="-1.09428802" z3="7.67979015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.21139581" y3="-1.79916422" z3="7.10732689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18016297" y3="-1.67827437" z3="8.55432409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00826935" y3="0.10158292" z3="8.15546845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.66562429" y3="0.75872525" z3="8.75571455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.69831384" y3="0.70994186" z3="7.28357817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.22983774" y3="-0.27707389" z3="8.98457537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.02499803" y3="-1.21874493" z3="9.5320701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.39674588" y3="0.49249532" z3="9.76131162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53100403" y3="-0.42363508" z3="8.18649328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.34555004" y3="-0.6622101" z3="8.89468585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.78937671" y3="0.55713166" z3="7.74471583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.5094213" y3="-1.47672968" z3="7.08129622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.50516228" y3="-1.58029897" z3="6.6179666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.21745084" y3="-2.46568722" z3="7.47558529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.80015163" y3="-1.21140559" z3="6.27804944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39947941" y3="-2.76885912" z3="5.90160302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.747803" y3="-2.96152451" z3="6.97301935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00698252" y3="-0.66948205" z3="6.81476402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.14149016" y3="0.40749468" z3="6.67527183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.11205965" y3="1.76745688" z3="7.99319122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.06976734" y3="2.09543715" z3="8.15499457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.75701496" y3="2.66138725" z3="8.03963533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.18395991" y3="1.36323632" z3="6.96861497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.539732" y3="0.74055642" z3="9.03958732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.57661945" y3="1.23061257" z3="10.02859941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.57531306" y3="0.41475279" z3="8.82751867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64777704" y3="-0.49555546" z3="9.16581951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02150866" y3="-1.1254369" z3="9.9930499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.61811618" y3="-0.21913676" z3="9.44980028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64058555" y3="-1.41524697" z3="7.95628703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.28410029" y3="-2.62658064" z3="8.11358175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45331" y3="-1.20149758" z3="7.22491202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4497,.5796,1.8405;-5.0963,.9954,2.6324;-4.9309,.8044,.8732;-3.4891,1.1241,1.8715;-4.2348,-.9231,2.0096;-3.6774,-1.3084,1.1369;-5.2125,-1.4405,2.0002;-3.4726,-1.3175,3.2766;-2.4739,-.8394,3.2714;-3.301,-2.4078,3.2763;-4.1993,-.9508,4.5789;-5.2093,-1.4039,4.564;-4.3143,.1419,4.6704;-3.4691,-1.4846,5.7803;-1.8376,-1.0943,7.6798;-1.2114,-1.7992,7.1073;-2.1802,-1.6783,8.5543;-1.0083,.1016,8.1555;-1.6656,.7587,8.7557;-.6983,.7099,7.2836;.2298,-.2771,8.9846;.025,-1.2187,9.5321;.3967,.4925,9.7613;1.531,-.4236,8.1865;2.3456,-.6622,8.8947;1.7894,.5571,7.7447;1.5094,-1.4767,7.0813;2.5052,-1.5803,6.618;1.2175,-2.4657,7.4756;.8002,-1.2114,6.278;-3.3995,-2.7689,5.9016;-3.7478,-2.9615,6.973;-3.007,-.6695,6.8148;-3.1415,.4075,6.6753;-5.1121,1.7675,7.9932;-4.0698,2.0954,8.155;-5.757,2.6614,8.0396;-5.184,1.3632,6.9686;-5.5397,.7406,9.0396;-5.5766,1.2306,10.0286;-6.5753,.4148,8.8275;-4.6478,-.4956,9.1658;-5.0215,-1.1254,9.993;-3.6181,-.2191,9.4498;-4.6406,-1.4152,7.9563;-4.2841,-2.6266,8.1136;-5.4533,-1.2015,7.2249;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257973380339</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">0.001829377441 0.000378350398 0.027021735784 0.008349560681</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">-0.102497144 -0.000455445 0.000108093 0.000156748 0.000337196 0.000607608 0.000730594 0.001380150 0.001562435 0.002172417 0.002364927 0.003351905 0.003741083 0.004435680 0.004580035 0.005618357 0.006350215 0.006426672 0.007815813 0.008745669 0.009075881 0.011624217 0.013141163 0.014882718 0.015409363 0.018045895 0.019507063 0.024567506 0.026537442 0.030933966 0.032843681 0.034777568 0.040026663 0.041762799 0.042505910 0.043250674 0.045371556 0.045906671 0.048345247 0.049787464 0.051669148 0.052191717 0.052828283 0.054829505 0.055121988 0.055814326 0.057392043 0.059319924 0.062847904 0.064037809 0.069401475 0.070695655 0.070727237 0.073956235 0.075156020 0.076852904 0.078459909 0.080212173 0.082803881 0.089164402 0.090334705 0.093319460 0.101960519 0.102886550 0.104557777 0.109251839 0.109880033 0.113013162 0.113892528 0.115700430 0.119716933 0.130958979 0.135030034 0.136527969 0.138277481 0.142520063 0.147851704 0.152925147 0.165796396 0.167212108 0.171197026 0.177890673 0.178794732 0.181996734 0.198080210 0.201420119 0.206481553 0.218849571 0.223224206 0.235542643 0.255502686 0.281486919 0.299209584 0.315995322 0.361850650 0.378956140 0.399985889 0.427012420 0.475831288 0.523240719 0.526249052 0.599217688 0.621032646 0.622640839 0.640983434 0.706784226 0.746108924 0.757150235 0.758402859 0.768003961 0.780930897 0.787338302 0.788006830 0.793979933 0.799001676 0.805092537 0.817967742 0.831269642 0.832530819 0.839789770 0.841402062 0.847246910 0.853531927 0.882028663 0.888009076 0.892870320 0.897072174 0.907665758 0.916826854 0.919156163 0.933292627 0.938563019 1.071286958 1.129017580 1.294307318</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">50</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.43569316" y3="0.57600456" z3="1.83585626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.07508538" y3="1.00488992" z3="2.62897913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.9198413" y3="0.7980589" z3="0.86971455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.46812093" y3="1.11221535" z3="1.85737843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.23156883" y3="-0.92836295" z3="2.0135979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.67928848" y3="-1.32363338" z3="1.14164513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.21370475" y3="-1.43879215" z3="2.01081907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.46773509" y3="-1.31966885" z3="3.28064284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.46837619" y3="-0.84570746" z3="3.2722967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.3004519" y3="-2.41015359" z3="3.28589954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.19067242" y3="-0.94249394" z3="4.58207701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.20389618" y3="-1.38821888" z3="4.56927024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.29699843" y3="0.15202324" z3="4.66932719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46470848" y3="-1.47737672" z3="5.78528309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84119713" y3="-1.09104414" z3="7.69151891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.21741656" y3="-1.80016787" z3="7.12159973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18737136" y3="-1.67217542" z3="8.56739028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00659132" y3="0.10193153" z3="8.16346756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.65755284" y3="0.76057687" z3="8.76759386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.70018176" y3="0.70983937" z3="7.29019707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.2364922" y3="-0.28172916" z3="8.98309926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.0352627" y3="-1.22104543" z3="9.53146904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.41281109" y3="0.48591311" z3="9.75559011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.530877" y3="-0.42741537" z3="8.17446225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.35140765" y3="-0.6686335" z3="8.87459621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.78637678" y3="0.55666898" z3="7.73630697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.50227709" y3="-1.47448163" z3="7.06191097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.49647932" y3="-1.57265431" z3="6.59094487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.21334412" y3="-2.46824928" z3="7.45080964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.78731327" y3="-1.20594787" z3="6.26460097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39390309" y3="-2.76181653" z3="5.90407837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.74459806" y3="-2.95725533" z3="6.97349692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00790027" y3="-0.66438039" z3="6.82373478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.1430354" y3="0.41288466" z3="6.68710712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.12241591" y3="1.76603097" z3="7.99681917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.08121119" y3="2.09549301" z3="8.16339815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.76917689" y3="2.65897803" z3="8.04227313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.18958341" y3="1.36336106" z3="6.97131871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.55204668" y3="0.73675235" z3="9.03981217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.59452192" y3="1.22537097" z3="10.02917518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.58571523" y3="0.40840311" z3="8.8230781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.6570232" y3="-0.49667581" z3="9.16799119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03143546" y3="-1.12820593" z3="9.99351843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.62915755" y3="-0.21719962" z3="9.45510332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64339115" y3="-1.41487544" z3="7.95761106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.2845485" y3="-2.62543515" z3="8.11429544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45400886" y3="-1.20226263" z3="7.22419584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4357,.576,1.8359;-5.0751,1.0049,2.629;-4.9198,.7981,.8697;-3.4681,1.1122,1.8574;-4.2316,-.9284,2.0136;-3.6793,-1.3236,1.1416;-5.2137,-1.4388,2.0108;-3.4677,-1.3197,3.2806;-2.4684,-.8457,3.2723;-3.3005,-2.4102,3.2859;-4.1907,-.9425,4.5821;-5.2039,-1.3882,4.5693;-4.297,.152,4.6693;-3.4647,-1.4774,5.7853;-1.8412,-1.091,7.6915;-1.2174,-1.8002,7.1216;-2.1874,-1.6722,8.5674;-1.0066,.1019,8.1635;-1.6576,.7606,8.7676;-.7002,.7098,7.2902;.2365,-.2817,8.9831;.0353,-1.221,9.5315;.4128,.4859,9.7556;1.5309,-.4274,8.1745;2.3514,-.6686,8.8746;1.7864,.5567,7.7363;1.5023,-1.4745,7.0619;2.4965,-1.5727,6.5909;1.2133,-2.4682,7.4508;.7873,-1.2059,6.2646;-3.3939,-2.7618,5.9041;-3.7446,-2.9573,6.9735;-3.0079,-.6644,6.8237;-3.143,.4129,6.6871;-5.1224,1.766,7.9968;-4.0812,2.0955,8.1634;-5.7692,2.659,8.0423;-5.1896,1.3634,6.9713;-5.552,.7368,9.0398;-5.5945,1.2254,10.0292;-6.5857,.4084,8.8231;-4.657,-.4967,9.168;-5.0314,-1.1282,9.9935;-3.6292,-.2172,9.4551;-4.6434,-1.4149,7.9576;-4.2845,-2.6254,8.1143;-5.454,-1.2023,7.2242;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257970478541</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">0.001933794233 0.000383534514 0.024486122335 0.008416087429</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">-0.102497863 -0.000448356 0.000035464 0.000223061 0.000336695 0.000624085 0.000743009 0.001382068 0.001575428 0.002178618 0.002371672 0.003350544 0.003765788 0.004435588 0.004580311 0.005635807 0.006353402 0.006426716 0.007816294 0.008744069 0.009143741 0.011623554 0.013142686 0.014948329 0.015418960 0.018166608 0.019525809 0.024571412 0.026551763 0.030940806 0.032845352 0.034781229 0.040033407 0.041787235 0.042534037 0.043277644 0.045383547 0.045914751 0.048350895 0.049790553 0.051669260 0.052192078 0.052841908 0.054832450 0.055122723 0.055816820 0.057410671 0.059324053 0.062849444 0.064041855 0.069418240 0.070711063 0.070724367 0.073977132 0.075157250 0.076851398 0.078460028 0.080236466 0.082803737 0.089168639 0.090334761 0.093365630 0.101960445 0.102886673 0.104563049 0.109255688 0.109880120 0.113023343 0.113893209 0.115700847 0.119717382 0.130964097 0.135047973 0.136533574 0.138279594 0.142519020 0.147874047 0.152993894 0.165797072 0.167213164 0.171196927 0.177892030 0.178795632 0.182020007 0.198079446 0.201422429 0.206481267 0.218902280 0.223252809 0.235586779 0.255583337 0.281493684 0.299217812 0.316067239 0.361849934 0.379044839 0.400064659 0.427316428 0.475840250 0.523253658 0.526273925 0.599290013 0.621055499 0.622641953 0.640993079 0.706802622 0.746129445 0.757150790 0.758440375 0.768173724 0.780960639 0.787338445 0.788021792 0.793980486 0.799008353 0.805108771 0.817972268 0.831470106 0.832540087 0.839797481 0.841408145 0.847252306 0.853533998 0.882335645 0.888028955 0.892871899 0.897073889 0.907665670 0.916828231 0.919174210 0.933293911 0.938570206 1.071288113 1.129018510 1.294307200</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">51</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.42976857" y3="0.57596608" z3="1.84041469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.07750408" y3="0.99468182" z3="2.62854423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.90958112" y3="0.79601583" z3="0.87139353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.4702369" y3="1.12056383" z3="1.87079299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.214786" y3="-0.92557888" z3="2.01747447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.65480235" y3="-1.31479587" z3="1.14891581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.19193521" y3="-1.44293774" z3="2.00717888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.45639378" y3="-1.31441153" z3="3.28828845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.4572647" y3="-0.83736477" z3="3.28391744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.28502976" y3="-2.40450572" z3="3.29332835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.18642874" y3="-0.94173641" z3="4.58653972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.19771408" y3="-1.3911181" z3="4.56870847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.29833986" y3="0.15097227" z3="4.67514809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.4634643" y3="-1.47578981" z3="5.79205125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84247432" y3="-1.08927634" z3="7.69935839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.22253132" y3="-1.80341044" z3="7.13173344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.1881713" y3="-1.66419726" z3="8.57877228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00284784" y3="0.10319023" z3="8.16520192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.64947379" y3="0.76188875" z3="8.7756294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.70198693" y3="0.71185071" z3="7.29001784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24549052" y3="-0.28295247" z3="8.975282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.04521082" y3="-1.22433771" z3="9.52391775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.42800808" y3="0.48399232" z3="9.75026656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53395141" y3="-0.43281757" z3="8.15696226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.35791012" y3="-0.67814052" z3="8.85240527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.79062241" y3="0.54925015" z3="7.71594874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.4919458" y3="-1.48076997" z3="7.04649617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.48011687" y3="-1.58431022" z3="6.56658045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.20379025" y3="-2.47174787" z3="7.44006508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.77064064" y3="-1.21002741" z3="6.25567663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39264667" y3="-2.76016679" z3="5.91167616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.74404584" y3="-2.95535498" z3="6.98075049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00891817" y3="-0.66248579" z3="6.83126286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.14429952" y3="0.41475614" z3="6.6944676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.13785227" y3="1.76511287" z3="7.99347472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.09900621" y3="2.10137537" z3="8.16092829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.7899886" y3="2.65417468" z3="8.03461024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.20057779" y3="1.35874981" z3="6.96902446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.56343918" y3="0.73646299" z3="9.03906827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.60907321" y3="1.22734151" z3="10.02731154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.59537309" y3="0.40246187" z3="8.82212344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.66250751" y3="-0.4924704" z3="9.1706837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0337638" y3="-1.12395164" z3="9.99775224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.63583787" y3="-0.20706409" z3="9.45686762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64545707" y3="-1.41294911" z3="7.96169886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.28660362" y3="-2.62325006" z3="8.12057454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45504555" y3="-1.20155047" z3="7.22606623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4298,.576,1.8404;-5.0775,.9947,2.6285;-4.9096,.796,.8714;-3.4702,1.1206,1.8708;-4.2148,-.9256,2.0175;-3.6548,-1.3148,1.1489;-5.1919,-1.4429,2.0072;-3.4564,-1.3144,3.2883;-2.4573,-.8374,3.2839;-3.285,-2.4045,3.2933;-4.1864,-.9417,4.5865;-5.1977,-1.3911,4.5687;-4.2983,.151,4.6751;-3.4635,-1.4758,5.7921;-1.8425,-1.0893,7.6994;-1.2225,-1.8034,7.1317;-2.1882,-1.6642,8.5788;-1.0028,.1032,8.1652;-1.6495,.7619,8.7756;-.702,.7119,7.29;.2455,-.283,8.9753;.0452,-1.2243,9.5239;.428,.484,9.7503;1.534,-.4328,8.157;2.3579,-.6781,8.8524;1.7906,.5493,7.7159;1.4919,-1.4808,7.0465;2.4801,-1.5843,6.5666;1.2038,-2.4717,7.4401;.7706,-1.21,6.2557;-3.3926,-2.7602,5.9117;-3.744,-2.9554,6.9808;-3.0089,-.6625,6.8313;-3.1443,.4148,6.6945;-5.1379,1.7651,7.9935;-4.099,2.1014,8.1609;-5.79,2.6542,8.0346;-5.2006,1.3587,6.969;-5.5634,.7365,9.0391;-5.6091,1.2273,10.0273;-6.5954,.4025,8.8221;-4.6625,-.4925,9.1707;-5.0338,-1.124,9.9978;-3.6358,-.2071,9.4569;-4.6455,-1.4129,7.9617;-4.2866,-2.6233,8.1206;-5.455,-1.2016,7.2261;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257977128082</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">0.001821450800 0.000367484999 0.025130073365 0.008420577202</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">-0.102498549 -0.000554678 0.000127281 0.000250178 0.000357964 0.000622969 0.000748043 0.001383929 0.001596080 0.002181899 0.002376578 0.003356102 0.003786297 0.004439210 0.004580350 0.005643066 0.006360959 0.006427110 0.007816617 0.008753220 0.009177650 0.011623753 0.013142359 0.014978798 0.015427219 0.018234830 0.019533565 0.024575525 0.026570108 0.030947477 0.032846135 0.034785670 0.040041774 0.041820035 0.042584925 0.043306876 0.045387804 0.045920051 0.048355974 0.049793431 0.051670200 0.052192112 0.052840239 0.054834940 0.055123546 0.055834389 0.057432726 0.059337579 0.062855286 0.064044699 0.069435721 0.070721219 0.070725777 0.073988203 0.075159395 0.076856213 0.078463707 0.080280407 0.082805326 0.089170631 0.090334960 0.093408018 0.101960897 0.102887652 0.104568865 0.109261780 0.109880266 0.113037868 0.113894427 0.115701071 0.119717467 0.130967223 0.135071442 0.136535827 0.138281056 0.142519532 0.147904141 0.153076407 0.165798235 0.167213781 0.171201265 0.177894570 0.178797198 0.182056685 0.198080244 0.201425582 0.206482902 0.218926937 0.223259290 0.235808559 0.255672127 0.281511144 0.299217716 0.316087382 0.361864961 0.379079720 0.400095061 0.427568219 0.475841299 0.523271953 0.526288933 0.599399748 0.621056743 0.622642523 0.641009789 0.706814136 0.746144951 0.757153243 0.758487443 0.768326487 0.781045199 0.787338579 0.788084352 0.793980704 0.799009655 0.805119007 0.817993309 0.831607000 0.832614835 0.839814649 0.841418914 0.847255187 0.853535781 0.882675356 0.888058005 0.892872461 0.897086785 0.907666061 0.916832939 0.919176603 0.933295722 0.938570530 1.071288356 1.129018968 1.294308312</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">52</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.42884471" y3="0.58308191" z3="1.85019503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.08259589" y3="0.9984588" z3="2.63926277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.90604833" y3="0.80378151" z3="0.88035833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.46911831" y3="1.13317162" z3="1.88478502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.20385212" y3="-0.91890157" z3="2.02111123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.63701811" y3="-1.30067372" z3="1.15239773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.17819865" y3="-1.44395187" z3="2.00539428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.44718129" y3="-1.30621114" z3="3.29367425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.45484699" y3="-0.8183195" z3="3.29811899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.26515655" y3="-2.39443308" z3="3.29509978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.18789136" y3="-0.9456784" z3="4.58986487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.19542889" y3="-1.40335393" z3="4.56506133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.30730989" y3="0.14721836" z3="4.68189379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46523496" y3="-1.47797156" z3="5.79598286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84319397" y3="-1.0867057" z3="7.70142424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.22650436" y3="-1.80574318" z3="7.1361446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18815498" y3="-1.6563233" z3="8.58527746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99937117" y3="0.10654654" z3="8.15640734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.64232982" y3="0.77201271" z3="8.76167496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.69847505" y3="0.70632097" z3="7.27598332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24969941" y3="-0.27605961" z3="8.96693747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.04746047" y3="-1.20894636" z3="9.52641608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.43850792" y3="0.49825702" z3="9.73053219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53489824" y3="-0.43898254" z3="8.14698896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.36052945" y3="-0.67884304" z3="8.84118919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.79323261" y3="0.53769877" z3="7.69576878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.4869129" y3="-1.49721793" z3="7.04702112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.47530723" y3="-1.6094403" z3="6.56859876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.19295701" y3="-2.48306914" z3="7.44944981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.76703856" y3="-1.23106233" z3="6.25369655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39249181" y3="-2.76219617" z3="5.9168431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.74120723" y3="-2.95665129" z3="6.98648794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01100821" y3="-0.66276675" z3="6.83386378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.14844522" y3="0.41412588" z3="6.69615508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.15184449" y3="1.75967249" z3="7.9860802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.11493647" y3="2.10306072" z3="8.15008674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.80934847" y3="2.64494241" z3="8.02335713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.21341878" y3="1.34721427" z3="6.96422534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.56961973" y3="0.73452047" z3="9.03771484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.61471497" y3="1.23011308" z3="10.02343909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.60055331" y3="0.39489174" z3="8.82544485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.66263963" y3="-0.4897133" z3="9.1721876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02899243" y3="-1.11969268" z3="10.00241185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.63672741" y3="-0.1982439" z3="9.45484014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64425384" y3="-1.41415027" z3="7.9662361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.28183696" y3="-2.62300189" z3="8.12794251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45523351" y3="-1.2074475" z3="7.23132444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4288,.5831,1.8502;-5.0826,.9985,2.6393;-4.906,.8038,.8804;-3.4691,1.1332,1.8848;-4.2039,-.9189,2.0211;-3.637,-1.3007,1.1524;-5.1782,-1.444,2.0054;-3.4472,-1.3062,3.2937;-2.4548,-.8183,3.2981;-3.2652,-2.3944,3.2951;-4.1879,-.9457,4.5899;-5.1954,-1.4034,4.5651;-4.3073,.1472,4.6819;-3.4652,-1.478,5.796;-1.8432,-1.0867,7.7014;-1.2265,-1.8057,7.1361;-2.1882,-1.6563,8.5853;-.9994,.1065,8.1564;-1.6423,.772,8.7617;-.6985,.7063,7.276;.2497,-.2761,8.9669;.0475,-1.2089,9.5264;.4385,.4983,9.7305;1.5349,-.439,8.147;2.3605,-.6788,8.8412;1.7932,.5377,7.6958;1.4869,-1.4972,7.047;2.4753,-1.6094,6.5686;1.193,-2.4831,7.4494;.767,-1.2311,6.2537;-3.3925,-2.7622,5.9168;-3.7412,-2.9567,6.9865;-3.011,-.6628,6.8339;-3.1484,.4141,6.6962;-5.1518,1.7597,7.9861;-4.1149,2.1031,8.1501;-5.8093,2.6449,8.0234;-5.2134,1.3472,6.9642;-5.5696,.7345,9.0377;-5.6147,1.2301,10.0234;-6.6006,.3949,8.8254;-4.6626,-.4897,9.1722;-5.029,-1.1197,10.0024;-3.6367,-.1982,9.4548;-4.6443,-1.4142,7.9662;-4.2818,-2.623,8.1279;-5.4552,-1.2074,7.2313;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257986555945</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">0.002529646183 0.000382315877 0.027572071301 0.008425665030</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">-0.102498658 -0.000366784 0.000124956 0.000266585 0.000368636 0.000642701 0.000753249 0.001384842 0.001614993 0.002182491 0.002376273 0.003369352 0.003810729 0.004459269 0.004581407 0.005649699 0.006374660 0.006426997 0.007816813 0.008790652 0.009201264 0.011625062 0.013143308 0.014978729 0.015429972 0.018245614 0.019537096 0.024578638 0.026585389 0.030957924 0.032846212 0.034790757 0.040048430 0.041867344 0.042662224 0.043347315 0.045388322 0.045922087 0.048360896 0.049795613 0.051672160 0.052192312 0.052845456 0.054835869 0.055124413 0.055848911 0.057468458 0.059356347 0.062865795 0.064045616 0.069447637 0.070724826 0.070729711 0.073988602 0.075162419 0.076864662 0.078465681 0.080307310 0.082807197 0.089172370 0.090335129 0.093430142 0.101961634 0.102889404 0.104570555 0.109267857 0.109880285 0.113055338 0.113895363 0.115701435 0.119718056 0.130970538 0.135119992 0.136539150 0.138281776 0.142524486 0.147943401 0.153201744 0.165799439 0.167213993 0.171204871 0.177899064 0.178799601 0.182085262 0.198085725 0.201435231 0.206484713 0.218974779 0.223274952 0.236113787 0.255780305 0.281555511 0.299222497 0.316111114 0.361903053 0.379082636 0.400097500 0.427772944 0.475866873 0.523293861 0.526300087 0.599472092 0.621065537 0.622643152 0.641058353 0.706829144 0.746151367 0.757162068 0.758581585 0.768397876 0.781089600 0.787338892 0.788156482 0.793980784 0.799010005 0.805131158 0.818053459 0.831648705 0.832664352 0.839836817 0.841422670 0.847255483 0.853540846 0.883323471 0.888067688 0.892874988 0.897091876 0.907671159 0.916834668 0.919178448 0.933297682 0.938572231 1.071292765 1.129019517 1.294310239</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">53</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.43446836" y3="0.58999193" z3="1.8614644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.10195858" y3="0.98513838" z3="2.64556436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.90557946" y3="0.81234104" z3="0.88870254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.48664915" y3="1.15396523" z3="1.91235709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.19167437" y3="-0.9096526" z3="2.02242225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.61284034" y3="-1.27692605" z3="1.15640878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.1583066" y3="-1.44634507" z3="1.99337464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.44084815" y3="-1.29881818" z3="3.29763891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.45062232" y3="-0.80296142" z3="3.31076115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.24879848" y3="-2.38556105" z3="3.2918411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.19271108" y3="-0.95388892" z3="4.59176612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.19371446" y3="-1.42444833" z3="4.55973442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.32740468" y3="0.13551673" z3="4.68852062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46883694" y3="-1.48277369" z3="5.79867088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84309" y3="-1.08556586" z3="7.69966711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.22907228" y3="-1.80862231" z3="7.13731589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18618626" y3="-1.6488686" z3="8.58746885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99685746" y3="0.10887449" z3="8.14746743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.6391645" y3="0.77862034" z3="8.74977873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.69430422" y3="0.70431183" z3="7.26380256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25063657" y3="-0.2719292" z3="8.96125581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.04524168" y3="-1.20104088" z3="9.52744767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.44105519" y3="0.50762397" z3="9.72055379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53598638" y3="-0.44445473" z3="8.14297405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.35992611" y3="-0.68284783" z3="8.84039392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.79789712" y3="0.52921332" z3="7.68564855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.48650438" y3="-1.51027033" z3="7.0489318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.4746077" y3="-1.62663716" z3="6.57021521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.19203279" y3="-2.49431751" z3="7.45732816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.76692701" y3="-1.24767485" z3="6.25418404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39521558" y3="-2.76653871" z3="5.92289367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.74070949" y3="-2.95812498" z3="6.99426414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01260695" y3="-0.66445376" z3="6.83310951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.1510691" y3="0.41200486" z3="6.69289976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.15923073" y3="1.75717621" z3="7.97687022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.12246049" y3="2.10412346" z3="8.1361178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.81888889" y3="2.64120966" z3="8.01131558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.22301748" y3="1.33916968" z3="6.95710299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.57104152" y3="0.73617184" z3="9.03540959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.61395562" y3="1.23662463" z3="10.01891376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.60183031" y3="0.39261856" z3="8.82834215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.66032212" y3="-0.48480263" z3="9.17301312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.022372" y3="-1.11214947" z3="10.00718731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.63447349" y3="-0.18892153" z3="9.4512353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64314796" y3="-1.41400816" z3="7.97067801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.27899393" y3="-2.62181614" z3="8.13590684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45587559" y3="-1.21093891" z3="7.23643127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 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 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4345,.59,1.8615;-5.102,.9851,2.6456;-4.9056,.8123,.8887;-3.4866,1.154,1.9124;-4.1917,-.9097,2.0224;-3.6128,-1.2769,1.1564;-5.1583,-1.4463,1.9934;-3.4408,-1.2988,3.2976;-2.4506,-.803,3.3108;-3.2488,-2.3856,3.2918;-4.1927,-.9539,4.5918;-5.1937,-1.4244,4.5597;-4.3274,.1355,4.6885;-3.4688,-1.4828,5.7987;-1.8431,-1.0856,7.6997;-1.2291,-1.8086,7.1373;-2.1862,-1.6489,8.5875;-.9969,.1089,8.1475;-1.6392,.7786,8.7498;-.6943,.7043,7.2638;.2506,-.2719,8.9613;.0452,-1.201,9.5274;.4411,.5076,9.7206;1.536,-.4445,8.143;2.3599,-.6828,8.8404;1.7979,.5292,7.6856;1.4865,-1.5103,7.0489;2.4746,-1.6266,6.5702;1.192,-2.4943,7.4573;.7669,-1.2477,6.2542;-3.3952,-2.7665,5.9229;-3.7407,-2.9581,6.9943;-3.0126,-.6645,6.8331;-3.1511,.412,6.6929;-5.1592,1.7572,7.9769;-4.1225,2.1041,8.1361;-5.8189,2.6412,8.0113;-5.223,1.3392,6.9571;-5.571,.7362,9.0354;-5.614,1.2366,10.0189;-6.6018,.3926,8.8283;-4.6603,-.4848,9.173;-5.0224,-1.1121,10.0072;-3.6345,-.1889,9.4512;-4.6431,-1.414,7.9707;-4.279,-2.6218,8.1359;-5.4559,-1.2109,7.2364;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257999072753</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">0.001777543726 0.000315675311 0.024926823716 0.008416429120</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">-0.102498872 -0.000238824 0.000117050 0.000269327 0.000369471 0.000669015 0.000753436 0.001385852 0.001617470 0.002182435 0.002376677 0.003379979 0.003809760 0.004487388 0.004588687 0.005647563 0.006385564 0.006426886 0.007816972 0.008839443 0.009209028 0.011625948 0.013149484 0.014982603 0.015430440 0.018245829 0.019538218 0.024579909 0.026595111 0.030980229 0.032846260 0.034795927 0.040054698 0.041898421 0.042738648 0.043380518 0.045388488 0.045923628 0.048363243 0.049797641 0.051675172 0.052192352 0.052858985 0.054836740 0.055125675 0.055862532 0.057489697 0.059372549 0.062875523 0.064046056 0.069456585 0.070725247 0.070757640 0.073990884 0.075163167 0.076886504 0.078466461 0.080314069 0.082808738 0.089173127 0.090335412 0.093438804 0.101962505 0.102890991 0.104572151 0.109270421 0.109880322 0.113062045 0.113895727 0.115701677 0.119718861 0.130970451 0.135153870 0.136559991 0.138284051 0.142530699 0.147949727 0.153292386 0.165799846 0.167216283 0.171205339 0.177903553 0.178802928 0.182126379 0.198088809 0.201470125 0.206486382 0.218979802 0.223282485 0.236275323 0.255807988 0.281578869 0.299241340 0.316116763 0.361945637 0.379085437 0.400104269 0.427858562 0.475935219 0.523305130 0.526300419 0.599516470 0.621081973 0.622643153 0.641122765 0.706835141 0.746152493 0.757176314 0.758691138 0.768437156 0.781113019 0.787339468 0.788275340 0.793980935 0.799018850 0.805132696 0.818082809 0.831649082 0.832771010 0.839855376 0.841423262 0.847257130 0.853561669 0.883704541 0.888072424 0.892877409 0.897095802 0.907671788 0.916834960 0.919223781 0.933308971 0.938573177 1.071295887 1.129019638 1.294310999</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">54</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.44368449" y3="0.59465393" z3="1.87202448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.12224548" y3="0.97849471" z3="2.65551803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.90930588" y3="0.81821493" z3="0.89717607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.50090559" y3="1.17014364" z3="1.93297843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.18088053" y3="-0.9026014" z3="2.02363443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.59191845" y3="-1.25539872" z3="1.15761744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.13994369" y3="-1.45311956" z3="1.98569438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.43241898" y3="-1.28896595" z3="3.30137031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.45225778" y3="-0.77803459" z3="3.32543072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.22506376" y3="-2.37256958" z3="3.29101882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.19760617" y3="-0.96218453" z3="4.59244215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.19259697" y3="-1.44469668" z3="4.55141616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.34432695" y3="0.12658882" z3="4.69424466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47297711" y3="-1.48871037" z3="5.79964972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84320682" y3="-1.08605529" z3="7.69652641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.23018312" y3="-1.81054645" z3="7.13398845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18477406" y3="-1.64822342" z3="8.5867371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99616958" y3="0.1103962" z3="8.13774702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.63809772" y3="0.78469222" z3="8.73503056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.69338003" y3="0.69889584" z3="7.25021028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25106909" y3="-0.26511773" z3="8.95416355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.04443854" y3="-1.18855363" z3="9.528543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.44237411" y3="0.52075658" z3="9.70611533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53681656" y3="-0.44708884" z3="8.13833081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.35987566" y3="-0.67980104" z3="8.83844171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.80064689" y3="0.52069255" z3="7.67129561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.48545421" y3="-1.52352302" z3="7.05642946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.47403686" y3="-1.65081767" z3="6.58291635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.18433109" y3="-2.49976085" z3="7.47552902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.76947152" y3="-1.26613601" z3="6.25648878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39856802" y3="-2.77227163" z3="5.92637773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.74136425" y3="-2.96167619" z3="6.99878507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01478418" y3="-0.6676798" z3="6.83123447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.15411337" y3="0.4083991" z3="6.68867455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.16162418" y3="1.75607773" z3="7.97126182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.12563307" y3="2.10596112" z3="8.12766693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.8231354" y3="2.63851693" z3="8.0034832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.2257082" y3="1.33430255" z3="6.95317091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.57014542" y3="0.7380083" z3="9.03381978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.61148301" y3="1.24147881" z3="10.01590129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.60113691" y3="0.39301442" z3="8.82981675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.6583217" y3="-0.48221346" z3="9.17316846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.01863556" y3="-1.10756937" z3="10.00969822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.63202301" y3="-0.18504286" z3="9.44895831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64276847" y3="-1.4149667" z3="7.9733064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.27750743" y3="-2.6221395" z3="8.14129275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45710324" y3="-1.21448625" z3="7.24002594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4437,.5947,1.872;-5.1222,.9785,2.6555;-4.9093,.8182,.8972;-3.5009,1.1701,1.933;-4.1809,-.9026,2.0236;-3.5919,-1.2554,1.1576;-5.1399,-1.4531,1.9857;-3.4324,-1.289,3.3014;-2.4523,-.778,3.3254;-3.2251,-2.3726,3.291;-4.1976,-.9622,4.5924;-5.1926,-1.4447,4.5514;-4.3443,.1266,4.6942;-3.473,-1.4887,5.7996;-1.8432,-1.0861,7.6965;-1.2302,-1.8105,7.134;-2.1848,-1.6482,8.5867;-.9962,.1104,8.1377;-1.6381,.7847,8.735;-.6934,.6989,7.2502;.2511,-.2651,8.9542;.0444,-1.1886,9.5285;.4424,.5208,9.7061;1.5368,-.4471,8.1383;2.3599,-.6798,8.8384;1.8006,.5207,7.6713;1.4855,-1.5235,7.0564;2.474,-1.6508,6.5829;1.1843,-2.4998,7.4755;.7695,-1.2661,6.2565;-3.3986,-2.7723,5.9264;-3.7414,-2.9617,6.9988;-3.0148,-.6677,6.8312;-3.1541,.4084,6.6887;-5.1616,1.7561,7.9713;-4.1256,2.106,8.1277;-5.8231,2.6385,8.0035;-5.2257,1.3343,6.9532;-5.5701,.738,9.0338;-5.6115,1.2415,10.0159;-6.6011,.393,8.8298;-4.6583,-.4822,9.1732;-5.0186,-1.1076,10.0097;-3.632,-.185,9.449;-4.6428,-1.415,7.9733;-4.2775,-2.6221,8.1413;-5.4571,-1.2145,7.24;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258007067771</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">0.002087846966 0.000319461195 0.024457912520 0.008417304175</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">-0.102499090 -0.000188098 0.000115074 0.000280236 0.000369237 0.000669265 0.000757774 0.001385790 0.001617114 0.002184131 0.002378165 0.003383824 0.003809523 0.004509015 0.004601147 0.005647934 0.006394439 0.006428050 0.007817102 0.008875000 0.009214904 0.011626296 0.013164219 0.014988630 0.015430426 0.018253988 0.019540125 0.024580943 0.026601123 0.031013721 0.032846297 0.034800356 0.040060790 0.041919615 0.042803278 0.043414294 0.045388579 0.045925715 0.048368162 0.049800722 0.051675534 0.052192722 0.052865032 0.054841456 0.055126180 0.055867910 0.057500160 0.059373035 0.062885734 0.064046922 0.069460470 0.070728550 0.070786072 0.073996209 0.075163559 0.076933408 0.078468591 0.080315579 0.082809868 0.089174616 0.090335440 0.093439999 0.101962589 0.102891021 0.104572920 0.109272439 0.109880355 0.113066394 0.113896093 0.115702087 0.119720469 0.130970946 0.135173640 0.136582623 0.138288939 0.142537732 0.147960703 0.153391255 0.165800076 0.167219961 0.171207655 0.177906592 0.178805814 0.182137704 0.198093938 0.201480566 0.206489129 0.218995242 0.223295799 0.236355503 0.255824603 0.281631018 0.299246628 0.316119227 0.361979897 0.379088571 0.400107597 0.427904753 0.476010775 0.523309177 0.526301085 0.599570786 0.621106681 0.622643193 0.641201577 0.706849468 0.746153256 0.757188678 0.758822524 0.768446991 0.781113989 0.787339547 0.788345128 0.793981445 0.799037842 0.805133282 0.818126515 0.831652459 0.832823237 0.839860019 0.841427929 0.847259925 0.853572711 0.884117432 0.888078331 0.892877678 0.897098239 0.907672393 0.916835566 0.919241687 0.933315660 0.938573696 1.071302204 1.129019759 1.294313849</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">55</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.45115834" y3="0.60322941" z3="1.88280938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.14035743" y3="0.97001967" z3="2.66299839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.91389988" y3="0.82801744" z3="0.90649139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.51797249" y3="1.1903954" z3="1.95592444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.17294331" y3="-0.8928345" z3="2.02477284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.57438379" y3="-1.23323182" z3="1.16070432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.12605034" y3="-1.45289567" z3="1.97640195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.42732261" y3="-1.28155273" z3="3.30330398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44833739" y3="-0.76350956" z3="3.33391611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.21040857" y3="-2.36380859" z3="3.28523257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20125735" y3="-0.97012659" z3="4.59338414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.19016823" y3="-1.4647333" z3="4.54647164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.36274177" y3="0.11495235" z3="4.70023392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47488329" y3="-1.49358602" z3="5.8008982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84281068" y3="-1.08399199" z3="7.69403764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.23236977" y3="-1.81317908" z3="7.13580579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18225455" y3="-1.63812022" z3="8.5887915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99383482" y3="0.11410274" z3="8.12655756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.63564901" y3="0.79342621" z3="8.71861293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.68837859" y3="0.69656264" z3="7.23523592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25130284" y3="-0.25729256" z3="8.94829674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.04064367" y3="-1.17406523" z3="9.53187709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.4446012" y3="0.53555998" z3="9.69254552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53700032" y3="-0.45176397" z3="8.13603856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.35905925" y3="-0.67805323" z3="8.83944925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.80317453" y3="0.51058551" z3="7.65881483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.48571291" y3="-1.54002716" z3="7.06517585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.47522345" y3="-1.67254021" z3="6.59381188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.18330095" y3="-2.51315787" z3="7.49282579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.77122935" y3="-1.29059393" z3="6.26190161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39880166" y3="-2.77667682" z3="5.93058769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.73896689" y3="-2.96365298" z3="7.00427808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01587962" y3="-0.66943698" z3="6.82941173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.15700489" y3="0.40602175" z3="6.68435301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.16647512" y3="1.75296614" z3="7.96423463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.13067872" y3="2.10498969" z3="8.11741041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.82941702" y3="2.63454235" z3="7.99491897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.23191802" y3="1.32760833" z3="6.94776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.57073252" y3="0.73800409" z3="9.03106287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.61106099" y3="1.24491205" z3="10.01127638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.60126406" y3="0.3901563" z3="8.83070678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65585709" y3="-0.47937679" z3="9.17258679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.01250816" y3="-1.10224161" z3="10.01222981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.62984644" y3="-0.17865439" z3="9.44449162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64098448" y3="-1.41613977" z3="7.9760374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.27319017" y3="-2.62199051" z3="8.1469202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45696448" y3="-1.21948067" z3="7.24376375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4512,.6032,1.8828;-5.1404,.97,2.663;-4.9139,.828,.9065;-3.518,1.1904,1.9559;-4.1729,-.8928,2.0248;-3.5744,-1.2332,1.1607;-5.1261,-1.4529,1.9764;-3.4273,-1.2816,3.3033;-2.4483,-.7635,3.3339;-3.2104,-2.3638,3.2852;-4.2013,-.9701,4.5934;-5.1902,-1.4647,4.5465;-4.3627,.115,4.7002;-3.4749,-1.4936,5.8009;-1.8428,-1.084,7.694;-1.2324,-1.8132,7.1358;-2.1823,-1.6381,8.5888;-.9938,.1141,8.1266;-1.6356,.7934,8.7186;-.6884,.6966,7.2352;.2513,-.2573,8.9483;.0406,-1.1741,9.5319;.4446,.5356,9.6925;1.537,-.4518,8.136;2.3591,-.6781,8.8394;1.8032,.5106,7.6588;1.4857,-1.54,7.0652;2.4752,-1.6725,6.5938;1.1833,-2.5132,7.4928;.7712,-1.2906,6.2619;-3.3988,-2.7767,5.9306;-3.739,-2.9637,7.0043;-3.0159,-.6694,6.8294;-3.157,.406,6.6844;-5.1665,1.753,7.9642;-4.1307,2.105,8.1174;-5.8294,2.6345,7.9949;-5.2319,1.3276,6.9478;-5.5707,.738,9.0311;-5.6111,1.2449,10.0113;-6.6013,.3902,8.8307;-4.6559,-.4794,9.1726;-5.0125,-1.1022,10.0122;-3.6298,-.1787,9.4445;-4.641,-1.4161,7.976;-4.2732,-2.622,8.1469;-5.457,-1.2195,7.2438;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258013348721</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">0.001413659109 0.000289346658 0.026431993194 0.008426005401</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">-0.102499238 -0.000168068 0.000118010 0.000294894 0.000377861 0.000669526 0.000776050 0.001386243 0.001620187 0.002190463 0.002377592 0.003383665 0.003813687 0.004515258 0.004604133 0.005650938 0.006400657 0.006428324 0.007817193 0.008897446 0.009218707 0.011626362 0.013176476 0.014990847 0.015430456 0.018262584 0.019542035 0.024581924 0.026605510 0.031057145 0.032846320 0.034805307 0.040070388 0.041930067 0.042859012 0.043444290 0.045388652 0.045929692 0.048373997 0.049805285 0.051675631 0.052193052 0.052867592 0.054849824 0.055126607 0.055873087 0.057505951 0.059375481 0.062898782 0.064047179 0.069464692 0.070728992 0.070850997 0.073997707 0.075167372 0.076999544 0.078469508 0.080316406 0.082810581 0.089175878 0.090335472 0.093440814 0.101962730 0.102891198 0.104573548 0.109274077 0.109880372 0.113067380 0.113896580 0.115702130 0.119720378 0.130975093 0.135184997 0.136597482 0.138290647 0.142539134 0.147968789 0.153436659 0.165800782 0.167226646 0.171221518 0.177910782 0.178811561 0.182163151 0.198104906 0.201480898 0.206489473 0.219021187 0.223300991 0.236391393 0.255836702 0.281633652 0.299247999 0.316153284 0.361980721 0.379089709 0.400109266 0.427929450 0.476059081 0.523309377 0.526313206 0.599589550 0.621116767 0.622643548 0.641289567 0.706867800 0.746158897 0.757192430 0.758870327 0.768459191 0.781115898 0.787339597 0.788469363 0.793983397 0.799060991 0.805133823 0.818130082 0.831660408 0.832999663 0.839870530 0.841432725 0.847261342 0.853581060 0.884254011 0.888087853 0.892878064 0.897099333 0.907672757 0.916838050 0.919252667 0.933378451 0.938575907 1.071302293 1.129020572 1.294315099</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">56</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.46280529" y3="0.60507546" z3="1.89321329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.16460269" y3="0.95674133" z3="2.67076902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.91890508" y3="0.8306865" z3="0.91442088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.53848493" y3="1.20607214" z3="1.97882084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.16018265" y3="-0.8862653" z3="2.02652636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.55103586" y3="-1.21007437" z3="1.16322804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.10293288" y3="-1.46227271" z3="1.96830939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.41712702" y3="-1.2706869" z3="3.30799006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44995846" y3="-0.73707757" z3="3.34984542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.18399771" y3="-2.3489682" z3="3.28660931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20417765" y3="-0.97705773" z3="4.59417728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.18611511" y3="-1.48304217" z3="4.53763518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.37723682" y3="0.10694578" z3="4.70530476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47797652" y3="-1.498051" z3="5.80259721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84349489" y3="-1.08410912" z3="7.69328461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.2347172" y3="-1.81586169" z3="7.13572321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18277939" y3="-1.63640037" z3="8.59057554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99218829" y3="0.11494376" z3="8.11862905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.63230736" y3="0.79981045" z3="8.70550473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.68630528" y3="0.68965926" z3="7.22324547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25247162" y3="-0.25320634" z3="8.94232161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.0402007" y3="-1.16538321" z3="9.532534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.44734716" y3="0.54479165" z3="9.68066091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53818663" y3="-0.45603558" z3="8.1312915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.3592488" y3="-0.67963814" z3="8.83685873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.80724692" y3="0.50245812" z3="7.64728223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.48376662" y3="-1.55210018" z3="7.06844755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.47310908" y3="-1.69256759" z3="6.59955934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.17673297" y3="-2.51972458" z3="7.50426239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.77127666" y3="-1.30565892" z3="6.26185195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.40108589" y3="-2.78093076" z3="5.93457988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.73909531" y3="-2.96593808" z3="7.0088528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01784623" y3="-0.67161311" z3="6.82896343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.15957907" y3="0.40360842" z3="6.68205513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.16940052" y3="1.75257733" z3="7.95787461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.13374293" y3="2.1062086" z3="8.10842766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.8332735" y3="2.63353757" z3="7.98661566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.23593187" y3="1.32393121" z3="6.94277352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.5712482" y3="0.74039891" z3="9.02847516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.61056612" y3="1.25024976" z3="10.00729852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.60192359" y3="0.39113874" z3="8.83042184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65524845" y3="-0.47607384" z3="9.17266431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0108755" y3="-1.09723673" z3="10.01429843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.62896338" y3="-0.17392213" z3="9.44316549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64085999" y3="-1.41618139" z3="7.9785006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.27211624" y3="-2.62142828" z3="8.15228376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45798331" y3="-1.22199175" z3="7.24662119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4628,.6051,1.8932;-5.1646,.9567,2.6708;-4.9189,.8307,.9144;-3.5385,1.2061,1.9788;-4.1602,-.8863,2.0265;-3.551,-1.2101,1.1632;-5.1029,-1.4623,1.9683;-3.4171,-1.2707,3.308;-2.45,-.7371,3.3498;-3.184,-2.349,3.2866;-4.2042,-.9771,4.5942;-5.1861,-1.483,4.5376;-4.3772,.1069,4.7053;-3.478,-1.4981,5.8026;-1.8435,-1.0841,7.6933;-1.2347,-1.8159,7.1357;-2.1828,-1.6364,8.5906;-.9922,.1149,8.1186;-1.6323,.7998,8.7055;-.6863,.6897,7.2232;.2525,-.2532,8.9423;.0402,-1.1654,9.5325;.4473,.5448,9.6807;1.5382,-.456,8.1313;2.3592,-.6796,8.8369;1.8072,.5025,7.6473;1.4838,-1.5521,7.0684;2.4731,-1.6926,6.5996;1.1767,-2.5197,7.5043;.7713,-1.3057,6.2619;-3.4011,-2.7809,5.9346;-3.7391,-2.9659,7.0089;-3.0178,-.6716,6.829;-3.1596,.4036,6.6821;-5.1694,1.7526,7.9579;-4.1337,2.1062,8.1084;-5.8333,2.6335,7.9866;-5.2359,1.3239,6.9428;-5.5712,.7404,9.0285;-5.6106,1.2502,10.0073;-6.6019,.3911,8.8304;-4.6552,-.4761,9.1727;-5.0109,-1.0972,10.0143;-3.629,-.1739,9.4432;-4.6409,-1.4162,7.9785;-4.2721,-2.6214,8.1523;-5.458,-1.222,7.2466;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258017623802</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">0.001821907339 0.000285890908 0.027280592466 0.008421555041</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">-0.102499397 -0.000145614 0.000122719 0.000302385 0.000384667 0.000680920 0.000789741 0.001387715 0.001625835 0.002198602 0.002380520 0.003383436 0.003821748 0.004517884 0.004604255 0.005651924 0.006406815 0.006428608 0.007817322 0.008904959 0.009222524 0.011626770 0.013184226 0.014990732 0.015430505 0.018262943 0.019543270 0.024583100 0.026607006 0.031099997 0.032846436 0.034812537 0.040079711 0.041936167 0.042897759 0.043466006 0.045388640 0.045934524 0.048382757 0.049811257 0.051675763 0.052194238 0.052867811 0.054860355 0.055126990 0.055873026 0.057509269 0.059379334 0.062918423 0.064047509 0.069466004 0.070733358 0.070879385 0.073999153 0.075169043 0.077069810 0.078470548 0.080320951 0.082811836 0.089177391 0.090335485 0.093440946 0.101962850 0.102892841 0.104574109 0.109275633 0.109880602 0.113070691 0.113896976 0.115702222 0.119720485 0.130981767 0.135192754 0.136602337 0.138292370 0.142540885 0.147991187 0.153504539 0.165801443 0.167229583 0.171229754 0.177917791 0.178815546 0.182171435 0.198109585 0.201486889 0.206490180 0.219024768 0.223316466 0.236425332 0.255841018 0.281649481 0.299248694 0.316154073 0.361981466 0.379095769 0.400109597 0.427967046 0.476092251 0.523309474 0.526316473 0.599629505 0.621134449 0.622644292 0.641380571 0.706901514 0.746173100 0.757196306 0.758922017 0.768465440 0.781116720 0.787340496 0.788540781 0.793986694 0.799072807 0.805135916 0.818160252 0.831661216 0.833078769 0.839872690 0.841434860 0.847263223 0.853581839 0.884535655 0.888088860 0.892878310 0.897101415 0.907675612 0.916838715 0.919253475 0.933408784 0.938576277 1.071303711 1.129020863 1.294318009</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">57</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.46946227" y3="0.61086192" z3="1.90075484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.17940117" y3="0.9479542" z3="2.67604532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.9255347" y3="0.83416713" z3="0.92085434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.55459603" y3="1.22394927" z3="1.99357436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.14984805" y3="-0.87806158" z3="2.02852835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.53175207" y3="-1.19064324" z3="1.16785338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.08569923" y3="-1.46461982" z3="1.96242947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40855457" y3="-1.26041591" z3="3.31152575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44373472" y3="-0.71790043" z3="3.35799699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.16377778" y3="-2.33635987" z3="3.28506714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20403229" y3="-0.98155883" z3="4.5957244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.18083391" y3="-1.49762753" z3="4.53313907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.39036524" y3="0.09865298" z3="4.71170639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47777158" y3="-1.50060853" z3="5.80492029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84331981" y3="-1.08135977" z3="7.69353231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.23771504" y3="-1.81828162" z3="7.1398865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18031001" y3="-1.62534327" z3="8.59567097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98937853" y3="0.11931778" z3="8.10974543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62825476" y3="0.8078241" z3="8.69476305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.68352834" y3="0.68986771" z3="7.21070015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.2558304" y3="-0.24488704" z3="8.93420795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.04125276" y3="-1.14965451" z3="9.53476802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.45542727" y3="0.56022154" z3="9.66345825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53890317" y3="-0.46157803" z3="8.12316366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.36099587" y3="-0.67818464" z3="8.82961277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.80913644" y3="0.48948501" z3="7.62653618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.48009881" y3="-1.57064782" z3="7.07479194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.46832957" y3="-1.71984818" z3="6.60645444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.17111845" y3="-2.53202901" z3="7.5225695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.76712995" y3="-1.33291287" z3="6.26675031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39916941" y3="-2.78317043" z3="5.93873348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.73601836" y3="-2.96698646" z3="7.0134255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01876057" y3="-0.67202101" z3="6.82978447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.16245465" y3="0.40263325" z3="6.68117594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.17618144" y3="1.75018894" z3="7.95416466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.14182943" y3="2.10732398" z3="8.10463878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.84273523" y3="2.62903333" z3="7.98082657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.24057964" y3="1.31942174" z3="6.93990821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.57548209" y3="0.73896863" z3="9.02645659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.61638761" y3="1.25052074" z3="10.00428053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.60503504" y3="0.38648825" z3="8.82899554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65605764" y3="-0.47457996" z3="9.17270643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00899923" y3="-1.09438872" z3="10.01618844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.63058827" y3="-0.16872325" z3="9.44123799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64030535" y3="-1.41742459" z3="7.98073328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26927034" y3="-2.6215385" z3="8.15663301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45798231" y3="-1.22618781" z3="7.2487309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4695,.6109,1.9008;-5.1794,.948,2.676;-4.9255,.8342,.9209;-3.5546,1.2239,1.9936;-4.1498,-.8781,2.0285;-3.5318,-1.1906,1.1679;-5.0857,-1.4646,1.9624;-3.4086,-1.2604,3.3115;-2.4437,-.7179,3.358;-3.1638,-2.3364,3.2851;-4.204,-.9816,4.5957;-5.1808,-1.4976,4.5331;-4.3904,.0987,4.7117;-3.4778,-1.5006,5.8049;-1.8433,-1.0814,7.6935;-1.2377,-1.8183,7.1399;-2.1803,-1.6253,8.5957;-.9894,.1193,8.1097;-1.6283,.8078,8.6948;-.6835,.6899,7.2107;.2558,-.2449,8.9342;.0413,-1.1497,9.5348;.4554,.5602,9.6635;1.5389,-.4616,8.1232;2.361,-.6782,8.8296;1.8091,.4895,7.6265;1.4801,-1.5706,7.0748;2.4683,-1.7198,6.6065;1.1711,-2.532,7.5226;.7671,-1.3329,6.2668;-3.3992,-2.7832,5.9387;-3.736,-2.967,7.0134;-3.0188,-.672,6.8298;-3.1625,.4026,6.6812;-5.1762,1.7502,7.9542;-4.1418,2.1073,8.1046;-5.8427,2.629,7.9808;-5.2406,1.3194,6.9399;-5.5755,.739,9.0265;-5.6164,1.2505,10.0043;-6.605,.3865,8.829;-4.6561,-.4746,9.1727;-5.009,-1.0944,10.0162;-3.6306,-.1687,9.4412;-4.6403,-1.4174,7.9807;-4.2693,-2.6215,8.1566;-5.458,-1.2262,7.2487;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258020320600</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">0.001197188980 0.000252020918 0.025199758727 0.008441081911</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">-0.102499439 -0.000105667 0.000126122 0.000303863 0.000384825 0.000688768 0.000790609 0.001391179 0.001629134 0.002201150 0.002388451 0.003383251 0.003831614 0.004517725 0.004605336 0.005652925 0.006409765 0.006434091 0.007817439 0.008906719 0.009223388 0.011627034 0.013187017 0.014994023 0.015430739 0.018263036 0.019544364 0.024584172 0.026607346 0.031131700 0.032846626 0.034821253 0.040088701 0.041940936 0.042931009 0.043481817 0.045388650 0.045937959 0.048391105 0.049816757 0.051675820 0.052194545 0.052868242 0.054867707 0.055127469 0.055873764 0.057511884 0.059381655 0.062932659 0.064051600 0.069471629 0.070742445 0.070924379 0.073999460 0.075169836 0.077124260 0.078471379 0.080326056 0.082812592 0.089178007 0.090335610 0.093441472 0.101962940 0.102895489 0.104574951 0.109277266 0.109880825 0.113073085 0.113897719 0.115702391 0.119721224 0.130991913 0.135204197 0.136604624 0.138293165 0.142541909 0.148009668 0.153545014 0.165802812 0.167232576 0.171241690 0.177925982 0.178819083 0.182183446 0.198112012 0.201510484 0.206491766 0.219037402 0.223318920 0.236471523 0.255848878 0.281652540 0.299250009 0.316165935 0.361991467 0.379113298 0.400112781 0.427981959 0.476104150 0.523310534 0.526321641 0.599632772 0.621151018 0.622646707 0.641445203 0.706949003 0.746195400 0.757196366 0.758929392 0.768471193 0.781117933 0.787341114 0.788630822 0.793990259 0.799081036 0.805143462 0.818166934 0.831661548 0.833217437 0.839883292 0.841436223 0.847263437 0.853582510 0.884644155 0.888090130 0.892879498 0.897101609 0.907676544 0.916840723 0.919255403 0.933490211 0.938579665 1.071304452 1.129022078 1.294318255</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">58</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.47649307" y3="0.6143791" z3="1.91200641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.19663631" y3="0.93901591" z3="2.68395617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.92593512" y3="0.84055673" z3="0.93039283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.56884586" y3="1.23674159" z3="2.01685995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.13875959" y3="-0.87070693" z3="2.03150924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.51306591" y3="-1.17018856" z3="1.17131835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.06691102" y3="-1.46822654" z3="1.95671967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39923711" y3="-1.25227366" z3="3.31590533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44248541" y3="-0.70064328" z3="3.3715542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.14496111" y3="-2.32602188" z3="3.28631504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.2033158" y3="-0.98492677" z3="4.59761377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.17478176" y3="-1.50873837" z3="4.52853735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.39712888" y3="0.09457964" z3="4.71583374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47710932" y3="-1.50142244" z3="5.80786159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84336691" y3="-1.0777564" z3="7.69684641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.2413171" y3="-1.8205277" z3="7.14710331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18116173" y3="-1.61523304" z3="8.60332343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98437229" y3="0.12274075" z3="8.10184144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61942013" y3="0.81873468" z3="8.68112547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.67855334" y3="0.68306569" z3="7.1974386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26099328" y3="-0.23937142" z3="8.92710785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.04352565" y3="-1.13812354" z3="9.53594446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.46545846" y3="0.57139976" z3="9.64909288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54174771" y3="-0.46881114" z3="8.11543679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.36386567" y3="-0.68360623" z3="8.82252953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.8161964" y3="0.47721713" z3="7.61044095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.47547738" y3="-1.58656432" z3="7.07601991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.46256779" y3="-1.74504794" z3="6.60813363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.16126507" y3="-2.54248664" z3="7.53245106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.76335201" y3="-1.35136756" z3="6.26588443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.3963823" y3="-2.78372725" z3="5.9431068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.73152049" y3="-2.96678664" z3="7.01811813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01923711" y3="-0.67097752" z3="6.83199911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.16467194" y3="0.4034363" z3="6.68270569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.18842276" y3="1.7465331" z3="7.94656941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.15563558" y3="2.10934793" z3="8.09496709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.85934744" y3="2.62230261" z3="7.97007506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.25142092" y3="1.31127783" z3="6.93409989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.58193625" y3="0.73764193" z3="9.02319726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.62387683" y3="1.25264998" z3="9.99912467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.61022179" y3="0.37984398" z3="8.828296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65687561" y3="-0.47122904" z3="9.17261311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00611267" y3="-1.09019484" z3="10.01840771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.6323146" y3="-0.1597413" z3="9.43901089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63854921" y3="-1.41731583" z3="7.98314959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26465386" y3="-2.62012975" z3="8.16192881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45689631" y3="-1.22998083" z3="7.25087885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4765,.6144,1.912;-5.1966,.939,2.684;-4.9259,.8406,.9304;-3.5688,1.2367,2.0169;-4.1388,-.8707,2.0315;-3.5131,-1.1702,1.1713;-5.0669,-1.4682,1.9567;-3.3992,-1.2523,3.3159;-2.4425,-.7006,3.3716;-3.145,-2.326,3.2863;-4.2033,-.9849,4.5976;-5.1748,-1.5087,4.5285;-4.3971,.0946,4.7158;-3.4771,-1.5014,5.8079;-1.8434,-1.0778,7.6968;-1.2413,-1.8205,7.1471;-2.1812,-1.6152,8.6033;-.9844,.1227,8.1018;-1.6194,.8187,8.6811;-.6786,.6831,7.1974;.261,-.2394,8.9271;.0435,-1.1381,9.5359;.4655,.5714,9.6491;1.5417,-.4688,8.1154;2.3639,-.6836,8.8225;1.8162,.4772,7.6104;1.4755,-1.5866,7.076;2.4626,-1.745,6.6081;1.1613,-2.5425,7.5325;.7634,-1.3514,6.2659;-3.3964,-2.7837,5.9431;-3.7315,-2.9668,7.0181;-3.0192,-.671,6.832;-3.1647,.4034,6.6827;-5.1884,1.7465,7.9466;-4.1556,2.1093,8.095;-5.8593,2.6223,7.9701;-5.2514,1.3113,6.9341;-5.5819,.7376,9.0232;-5.6239,1.2526,9.9991;-6.6102,.3798,8.8283;-4.6569,-.4712,9.1726;-5.0061,-1.0902,10.0184;-3.6323,-.1597,9.439;-4.6385,-1.4173,7.9831;-4.2647,-2.6201,8.1619;-5.4569,-1.23,7.2509;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258021359891</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">0.001381318268 0.000219173802 0.027197062344 0.008401291041</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">-0.102500157 -0.000142993 0.000114736 0.000171585 0.000374978 0.000520055 0.000705879 0.001403703 0.001613013 0.002191802 0.002414693 0.003365229 0.003812690 0.004499407 0.004594323 0.005663435 0.006410426 0.006439480 0.007810347 0.008903299 0.009201850 0.011627647 0.013187129 0.014983240 0.015431052 0.018250271 0.019544529 0.024585893 0.026606755 0.031154880 0.032846795 0.034835538 0.040097216 0.041941658 0.042964341 0.043490020 0.045388783 0.045941815 0.048398650 0.049820010 0.051674699 0.052190806 0.052868159 0.054864289 0.055126397 0.055854532 0.057519423 0.059380422 0.062943418 0.064056880 0.069457712 0.070749888 0.070962864 0.073999856 0.075171502 0.077131764 0.078469039 0.080339017 0.082815542 0.089178158 0.090335645 0.093440680 0.101963010 0.102897955 0.104570488 0.109278286 0.109881274 0.113081016 0.113897920 0.115702281 0.119720628 0.131002227 0.135224679 0.136602542 0.138293489 0.142544567 0.148023147 0.153588573 0.165799698 0.167233676 0.171240843 0.177921817 0.178820434 0.182181390 0.198114009 0.201512442 0.206490945 0.219005616 0.223273936 0.236359906 0.255839735 0.281654819 0.299237906 0.316158533 0.362000346 0.379117386 0.400113779 0.427984211 0.476116426 0.523305387 0.526331028 0.599631851 0.621141820 0.622648248 0.641481002 0.706973073 0.746214558 0.757191524 0.758928139 0.768472522 0.781097682 0.787336246 0.788655869 0.793989248 0.799080336 0.805144715 0.818186247 0.831640769 0.833234195 0.839883882 0.841435299 0.847259908 0.853582038 0.884713361 0.888089220 0.892879994 0.897099508 0.907672117 0.916839374 0.919251383 0.933524036 0.938572444 1.071304647 1.129023160 1.294314435</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">59</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.47138956" y3="0.62114258" z3="1.92067254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.20111647" y3="0.93251639" z3="2.68835286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.91566427" y3="0.84783876" z3="0.9360071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.57163969" y3="1.25238538" z3="2.03696021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.12220235" y3="-0.86203988" z3="2.03465917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.48586884" y3="-1.15026421" z3="1.17895626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.04400217" y3="-1.46752305" z3="1.94833053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39088319" y3="-1.24434153" z3="3.32341078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43849153" y3="-0.68298332" z3="3.3887194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.1241761" y3="-2.31452011" z3="3.2883594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20805185" y3="-0.99562698" z3="4.60013994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.17280163" y3="-1.53109559" z3="4.52137144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.41713266" y3="0.07975051" z3="4.72361897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48336709" y3="-1.5100124" z3="5.81199178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84648371" y3="-1.07968704" z3="7.69602976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.2458945" y3="-1.82499515" z3="7.14820402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18099198" y3="-1.61214682" z3="8.60615335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98743638" y3="0.12360521" z3="8.09373355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62205971" y3="0.82063681" z3="8.67312542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.68426508" y3="0.68233561" z3="7.18641105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26069008" y3="-0.23306995" z3="8.91679917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.04554556" y3="-1.1266745" z3="9.53353527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.46809412" y3="0.5832354" z3="9.6310438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53831385" y3="-0.46867676" z3="8.10240529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.36347881" y3="-0.67576867" z3="8.80802587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.8091608" y3="0.4728357" z3="7.58792603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.47035925" y3="-1.59582428" z3="7.07379553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.45622715" y3="-1.75779315" z3="6.6045759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.15873028" y3="-2.54768719" z3="7.53977475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.75541803" y3="-1.36922622" z3="6.26426977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.40285547" y3="-2.79200365" z3="5.95080152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.73541831" y3="-2.9717844" z3="7.02656876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02437333" y3="-0.67643463" z3="6.83279536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.17043279" y3="0.39735919" z3="6.67981389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.18875388" y3="1.74543531" z3="7.94332743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.15556709" y3="2.10784014" z3="8.08911845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.85884425" y3="2.62170317" z3="7.96524963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.25344793" y3="1.30737403" z3="6.93221949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.5817422" y3="0.74003644" z3="9.02338732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.62214767" y3="1.25801124" z3="9.99783953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.61049013" y3="0.38248" z3="8.83081215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65744393" y3="-0.46912785" z3="9.17534235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00592183" y3="-1.08474118" z3="10.02376043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.63234995" y3="-0.15756477" z3="9.43904333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64148497" y3="-1.41945219" z3="7.98913362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.2670623" y3="-2.62158196" z3="8.17103537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46124719" y3="-1.23453719" z3="7.25774431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4714,.6211,1.9207;-5.2011,.9325,2.6884;-4.9157,.8478,.936;-3.5716,1.2524,2.037;-4.1222,-.862,2.0347;-3.4859,-1.1503,1.179;-5.044,-1.4675,1.9483;-3.3909,-1.2443,3.3234;-2.4385,-.683,3.3887;-3.1242,-2.3145,3.2884;-4.2081,-.9956,4.6001;-5.1728,-1.5311,4.5214;-4.4171,.0798,4.7236;-3.4834,-1.51,5.812;-1.8465,-1.0797,7.696;-1.2459,-1.825,7.1482;-2.181,-1.6121,8.6062;-.9874,.1236,8.0937;-1.6221,.8206,8.6731;-.6843,.6823,7.1864;.2607,-.2331,8.9168;.0455,-1.1267,9.5335;.4681,.5832,9.631;1.5383,-.4687,8.1024;2.3635,-.6758,8.808;1.8092,.4728,7.5879;1.4704,-1.5958,7.0738;2.4562,-1.7578,6.6046;1.1587,-2.5477,7.5398;.7554,-1.3692,6.2643;-3.4029,-2.792,5.9508;-3.7354,-2.9718,7.0266;-3.0244,-.6764,6.8328;-3.1704,.3974,6.6798;-5.1888,1.7454,7.9433;-4.1556,2.1078,8.0891;-5.8588,2.6217,7.9652;-5.2534,1.3074,6.9322;-5.5817,.74,9.0234;-5.6221,1.258,9.9978;-6.6105,.3825,8.8308;-4.6574,-.4691,9.1753;-5.0059,-1.0847,10.0238;-3.6323,-.1576,9.439;-4.6415,-1.4195,7.9891;-4.2671,-2.6216,8.171;-5.4612,-1.2345,7.2577;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258019990836</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">0.000938896290 0.000202782784 0.034539930484 0.008413621483</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">-0.102501138 -0.000143409 0.000064750 0.000112100 0.000298067 0.000477433 0.000617679 0.001398328 0.001531107 0.002154391 0.002408768 0.003341293 0.003817514 0.004476782 0.004600765 0.005668529 0.006410503 0.006452386 0.007809451 0.008903436 0.009192679 0.011626983 0.013180637 0.014981333 0.015432067 0.018235567 0.019556411 0.024586956 0.026606205 0.031164061 0.032847000 0.034846513 0.040100385 0.041948026 0.042981936 0.043497093 0.045389278 0.045940836 0.048407947 0.049823808 0.051674515 0.052194645 0.052870230 0.054865606 0.055126813 0.055864233 0.057524477 0.059381300 0.062950712 0.064061077 0.069468398 0.070756066 0.070945450 0.074000591 0.075178662 0.077141079 0.078470834 0.080340819 0.082821384 0.089178234 0.090335577 0.093439864 0.101963214 0.102900028 0.104572543 0.109280465 0.109881681 0.113089790 0.113898357 0.115702327 0.119720625 0.131002163 0.135257116 0.136604613 0.138296915 0.142549818 0.148040069 0.153625146 0.165800069 0.167236066 0.171239065 0.177924894 0.178821615 0.182186681 0.198117434 0.201528877 0.206490819 0.218941580 0.223215704 0.236350620 0.255785654 0.281639298 0.299236264 0.316101640 0.361987458 0.379119228 0.400113746 0.427949761 0.476124041 0.523301802 0.526319754 0.599633051 0.621153402 0.622648777 0.641498243 0.706993610 0.746221484 0.757190415 0.758916507 0.768473480 0.781097081 0.787336629 0.788685717 0.793990613 0.799085088 0.805150617 0.818193527 0.831638817 0.833242486 0.839900958 0.841436196 0.847260047 0.853583168 0.884683637 0.888084930 0.892880364 0.897099181 0.907672410 0.916837000 0.919243744 0.933539780 0.938572538 1.071304220 1.129024485 1.294315648</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">60</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.4509976" y3="0.62843654" z3="1.9328697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.18752528" y3="0.9397552" z3="2.69465282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.88112434" y3="0.86802609" z3="0.94558943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.54736459" y3="1.25158854" z3="2.06523374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.11147239" y3="-0.85729366" z3="2.03745125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.47218626" y3="-1.14367781" z3="1.18307583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.03690741" y3="-1.45559326" z3="1.9406123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.3897339" y3="-1.25424202" z3="3.32749627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43631711" y3="-0.69928737" z3="3.40529263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.12981948" y3="-2.32636638" z3="3.28664495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.21370735" y3="-1.00842686" z3="4.60089721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.17614144" y3="-1.54602057" z3="4.51747764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.4242493" y3="0.06725679" z3="4.72363168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49170073" y3="-1.52032407" z3="5.8152762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.85112486" y3="-1.08379415" z3="7.69585272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.24932054" y3="-1.82846604" z3="7.14853112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18466968" y3="-1.61621154" z3="8.60663797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99401376" y3="0.12152676" z3="8.0902472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62870241" y3="0.81760882" z3="8.6699573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.69582287" y3="0.67881893" z3="7.18143948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25783231" y3="-0.23093612" z3="8.90975087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.04754034" y3="-1.12633363" z3="9.52585128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.46383941" y3="0.58525295" z3="9.6250913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53421438" y3="-0.4608889" z3="8.09141418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.36223228" y3="-0.66609039" z3="8.79461402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.80064589" y3="0.48203386" z3="7.57675756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.46614284" y3="-1.58714655" z3="7.06174119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.45074063" y3="-1.74488115" z3="6.58856843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.15948179" y3="-2.54066567" z3="7.52807931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.74748455" y3="-1.36185073" z3="6.25455785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.41340158" y3="-2.80193107" z3="5.95841739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.74293268" y3="-2.97757953" z3="7.0351101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.03048454" y3="-0.68364754" z3="6.8327408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.17543885" y3="0.38967516" z3="6.67561969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.18689567" y3="1.74512762" z3="7.94114389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.15218671" y3="2.10511015" z3="8.08282337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.8545541" y3="2.62340672" z3="7.96258889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.25593896" y3="1.3042422" z3="6.93147097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.5792547" y3="0.74391982" z3="9.02538035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.6157681" y3="1.26505272" z3="9.99832623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.60938863" y3="0.38818715" z3="8.8367211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.6574113" y3="-0.46689046" z3="9.17880922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00568629" y3="-1.07944449" z3="10.02961599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.63108742" y3="-0.15702452" z3="9.43988847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.645529" y3="-1.42083016" z3="7.99548252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.27195104" y3="-2.62262925" z3="8.18039589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46682757" y3="-1.23721484" z3="7.26552354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.451,.6284,1.9329;-5.1875,.9398,2.6947;-4.8811,.868,.9456;-3.5474,1.2516,2.0652;-4.1115,-.8573,2.0375;-3.4722,-1.1437,1.1831;-5.0369,-1.4556,1.9406;-3.3897,-1.2542,3.3275;-2.4363,-.6993,3.4053;-3.1298,-2.3264,3.2866;-4.2137,-1.0084,4.6009;-5.1761,-1.546,4.5175;-4.4242,.0673,4.7236;-3.4917,-1.5203,5.8153;-1.8511,-1.0838,7.6959;-1.2493,-1.8285,7.1485;-2.1847,-1.6162,8.6066;-.994,.1215,8.0902;-1.6287,.8176,8.67;-.6958,.6788,7.1814;.2578,-.2309,8.9098;.0475,-1.1263,9.5259;.4638,.5853,9.6251;1.5342,-.4609,8.0914;2.3622,-.6661,8.7946;1.8006,.482,7.5768;1.4661,-1.5871,7.0617;2.4507,-1.7449,6.5886;1.1595,-2.5407,7.5281;.7475,-1.3619,6.2546;-3.4134,-2.8019,5.9584;-3.7429,-2.9776,7.0351;-3.0305,-.6836,6.8327;-3.1754,.3897,6.6756;-5.1869,1.7451,7.9411;-4.1522,2.1051,8.0828;-5.8546,2.6234,7.9626;-5.2559,1.3042,6.9315;-5.5793,.7439,9.0254;-5.6158,1.2651,9.9983;-6.6094,.3882,8.8367;-4.6574,-.4669,9.1788;-5.0057,-1.0794,10.0296;-3.6311,-.157,9.4399;-4.6455,-1.4208,7.9955;-4.272,-2.6226,8.1804;-5.4668,-1.2372,7.2655;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258016380328</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">0.001068496056 0.000193134626 0.030583535171 0.008406145788</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">-0.102501310 -0.000003946 0.000056236 0.000152679 0.000305000 0.000493213 0.000618393 0.001403548 0.001530346 0.002159086 0.002409718 0.003342963 0.003834578 0.004477106 0.004602709 0.005671860 0.006411084 0.006456320 0.007811606 0.008903981 0.009192866 0.011627072 0.013180997 0.014982145 0.015432126 0.018237816 0.019559945 0.024587418 0.026607066 0.031168710 0.032847002 0.034853409 0.040102951 0.041949497 0.042994740 0.043499024 0.045390990 0.045940763 0.048415830 0.049824717 0.051674624 0.052194660 0.052874156 0.054869634 0.055127431 0.055865118 0.057524406 0.059382220 0.062960364 0.064064591 0.069473584 0.070759752 0.070988687 0.074001961 0.075187869 0.077146168 0.078471028 0.080345203 0.082824877 0.089178304 0.090335594 0.093439959 0.101963291 0.102902470 0.104574333 0.109281435 0.109882109 0.113094430 0.113898352 0.115702335 0.119720840 0.131012444 0.135285022 0.136607188 0.138301786 0.142554371 0.148049392 0.153642846 0.165800077 0.167236276 0.171247261 0.177925063 0.178821895 0.182188981 0.198122547 0.201548937 0.206490914 0.218950481 0.223222212 0.236356294 0.255788012 0.281638012 0.299237424 0.316102045 0.361990445 0.379121716 0.400115709 0.427950086 0.476139927 0.523301820 0.526320358 0.599638437 0.621203728 0.622649438 0.641514771 0.707014403 0.746229346 0.757190715 0.758924956 0.768473680 0.781102482 0.787338066 0.788740730 0.793991312 0.799086447 0.805155011 0.818277495 0.831639052 0.833304879 0.839918860 0.841436554 0.847260552 0.853584096 0.884831870 0.888084967 0.892881341 0.897100689 0.907672701 0.916837103 0.919245478 0.933567335 0.938574568 1.071304004 1.129025530 1.294316505</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">61</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.46691406" y3="0.62021419" z3="1.91988819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.193692" y3="0.93768248" z3="2.68792339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.91027564" y3="0.84959477" z3="0.935996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.56276227" y3="1.2452589" z3="2.03465021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.12569956" y3="-0.86442403" z3="2.03447106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.49319867" y3="-1.15745322" z3="1.17755061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.05123665" y3="-1.46422979" z3="1.95048958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39360278" y3="-1.25002952" z3="3.32183294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43885059" y3="-0.69469852" z3="3.38604192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.1339551" y3="-2.32212362" z3="3.28778684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20692633" y3="-0.9940707" z3="4.59957502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.17393958" y3="-1.52500188" z3="4.52368977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.41005053" y3="0.08292358" z3="4.72056857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48259051" y3="-1.50876217" z3="5.81155053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84660137" y3="-1.0796551" z3="7.69709018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.24545066" y3="-1.82429389" z3="7.14903754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18215328" y3="-1.61334912" z3="8.6062599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98767568" y3="0.1229431" z3="8.09623604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62213013" y3="0.81940888" z3="8.6760204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.6850824" y3="0.68192045" z3="7.18951575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26069529" y3="-0.23493664" z3="8.91858931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.04612961" y3="-1.13081985" z3="9.53229995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.46713769" y3="0.57917061" z3="9.63586128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53869403" y3="-0.46699854" z3="8.10362088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.36377079" y3="-0.67678004" z3="8.80867691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.80964336" y3="0.47645921" z3="7.59265017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.47062132" y3="-1.59010967" z3="7.07062368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.45633791" y3="-1.74975407" z3="6.60037687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.15943602" y3="-2.54389118" z3="7.53304929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.75538447" y3="-1.36034124" z3="6.26194225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.40249086" y3="-2.79078942" z3="5.94988432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.73556942" y3="-2.97103761" z3="7.02544905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02391488" y3="-0.67577216" z3="6.83309825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.1695475" y3="0.39814231" z3="6.68066914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.18912291" y3="1.74563804" z3="7.94455334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.15588264" y3="2.10788445" z3="8.09075116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.85919262" y3="2.62199035" z3="7.9669209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.25375754" y3="1.3081576" z3="6.93316484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.58218738" y3="0.73959343" z3="9.02400225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.62264316" y3="1.2569798" z3="9.99874805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.61092938" y3="0.38212721" z3="8.83113808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65787061" y3="-0.46960046" z3="9.17531739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0064637" y3="-1.0859381" z3="10.02320758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.63281902" y3="-0.15816572" z3="9.4395199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64161033" y3="-1.4190105" z3="7.98844374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26754092" y3="-2.62129878" z3="8.16976436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46100386" y3="-1.23341656" z3="7.25685445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4669,.6202,1.9199;-5.1937,.9377,2.6879;-4.9103,.8496,.936;-3.5628,1.2453,2.0347;-4.1257,-.8644,2.0345;-3.4932,-1.1575,1.1776;-5.0512,-1.4642,1.9505;-3.3936,-1.25,3.3218;-2.4389,-.6947,3.386;-3.134,-2.3221,3.2878;-4.2069,-.9941,4.5996;-5.1739,-1.525,4.5237;-4.4101,.0829,4.7206;-3.4826,-1.5088,5.8116;-1.8466,-1.0797,7.6971;-1.2455,-1.8243,7.149;-2.1822,-1.6133,8.6063;-.9877,.1229,8.0962;-1.6221,.8194,8.676;-.6851,.6819,7.1895;.2607,-.2349,8.9186;.0461,-1.1308,9.5323;.4671,.5792,9.6359;1.5387,-.467,8.1036;2.3638,-.6768,8.8087;1.8096,.4765,7.5927;1.4706,-1.5901,7.0706;2.4563,-1.7498,6.6004;1.1594,-2.5439,7.533;.7554,-1.3603,6.2619;-3.4025,-2.7908,5.9499;-3.7356,-2.971,7.0254;-3.0239,-.6758,6.8331;-3.1695,.3981,6.6807;-5.1891,1.7456,7.9446;-4.1559,2.1079,8.0908;-5.8592,2.622,7.9669;-5.2538,1.3082,6.9332;-5.5822,.7396,9.024;-5.6226,1.257,9.9987;-6.6109,.3821,8.8311;-4.6579,-.4696,9.1753;-5.0065,-1.0859,10.0232;-3.6328,-.1582,9.4395;-4.6416,-1.419,7.9884;-4.2675,-2.6213,8.1698;-5.461,-1.2334,7.2569;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258022761999</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">0.000115857671 0.000028348087 0.024087797241 0.008505450332</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003884075999 0.002589384000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.102500862 -0.000083611 0.000020019 0.000117616 0.000300631 0.000488096 0.000605976 0.001403276 0.001522342 0.002165581 0.002415047 0.003340585 0.003849738 0.004471493 0.004603917 0.005678692 0.006410818 0.006465553 0.007813087 0.008904023 0.009190451 0.011627072 0.013181111 0.014978462 0.015432403 0.018234161 0.019565693 0.024586757 0.026607666 0.031175590 0.032846939 0.034862109 0.040107128 0.041949238 0.043008482 0.043496134 0.045392654 0.045941268 0.048424487 0.049826588 0.051674770 0.052195930 0.052878517 0.054871916 0.055127485 0.055867363 0.057525181 0.059381593 0.062971389 0.064067627 0.069478662 0.070763942 0.071036291 0.074003276 0.075198365 0.077151063 0.078470304 0.080351977 0.082828106 0.089178339 0.090335580 0.093439865 0.101963263 0.102904486 0.104575981 0.109282375 0.109882568 0.113099112 0.113898225 0.115702436 0.119720938 0.131024085 0.135307074 0.136608302 0.138305633 0.142558039 0.148059537 0.153651924 0.165800410 0.167237294 0.171252710 0.177925970 0.178822260 0.182191704 0.198126750 0.201561852 0.206491907 0.218966744 0.223234334 0.236346194 0.255791613 0.281645496 0.299238042 0.316107385 0.361994228 0.379122227 0.400117206 0.427950437 0.476151698 0.523301842 0.526323430 0.599642960 0.621232509 0.622649927 0.641526000 0.707024139 0.746235655 0.757190770 0.758932747 0.768474117 0.781105176 0.787338880 0.788773275 0.793991760 0.799087640 0.805158076 0.818327339 0.831638879 0.833337985 0.839931963 0.841436911 0.847261054 0.853586623 0.884911713 0.888085283 0.892881793 0.897102256 0.907673588 0.916836974 0.919249854 0.933582427 0.938576806 1.071305955 1.129025991 1.294316264</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">62</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.45388611" y3="0.61713395" z3="1.91126242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.17098595" y3="0.95059092" z3="2.68184246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.89991185" y3="0.84700727" z3="0.92837521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.53924638" y3="1.22887598" z3="2.01647521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.13540341" y3="-0.87247277" z3="2.03317391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.51183528" y3="-1.18032909" z3="1.17466497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.07070465" y3="-1.45874333" z3="1.95800654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40252373" y3="-1.2612456" z3="3.31908447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43898754" y3="-0.71878632" z3="3.37416476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.15780273" y3="-2.33693587" z3="3.28992223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20553129" y3="-0.98752551" z3="4.59966069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.1801172" y3="-1.50664263" z3="4.53199778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.39507538" y3="0.09242433" z3="4.7159405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48164423" y3="-1.50488865" z3="5.810833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84632063" y3="-1.0810085" z3="7.69772398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.24285596" y3="-1.82122531" z3="7.14608971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18241231" y3="-1.62080536" z3="8.6030911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98980591" y3="0.12047054" z3="8.10566154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62520905" y3="0.81158304" z3="8.69090996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.68816185" y3="0.68718119" z3="7.20305129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25942916" y3="-0.24195355" z3="8.92476229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.04756875" y3="-1.14461892" z3="9.52949557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.46368451" y3="0.56554489" z3="9.64995641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53774668" y3="-0.46222628" z3="8.10708086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.36368951" y3="-0.67697428" z3="8.80944105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.80579294" y3="0.48735152" z3="7.60585058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.47250483" y3="-1.57490087" z3="7.062435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.45861202" y3="-1.72703624" z3="6.59025136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.16408606" y3="-2.53436784" z3="7.5150791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.75632363" y3="-1.33885982" z3="6.25644583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.4030341" y3="-2.78724414" z3="5.94703603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.73726251" y3="-2.96907731" z3="7.02217825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.0229501" y3="-0.67421048" z3="6.83426804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.1673501" y3="0.40013619" z3="6.68361345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.18785258" y3="1.74640318" z3="7.94877491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.15455018" y3="2.10816104" z3="8.09581695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.85767558" y3="2.62290071" z3="7.97217907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.25228455" y3="1.31043805" z3="6.93672161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.58169317" y3="0.73889769" z3="9.02665168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.62197194" y3="1.25475196" z3="10.00220943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.61065669" y3="0.382381" z3="8.83307811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65827138" y3="-0.47118226" z3="9.17620193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00788285" y3="-1.08896576" z3="10.0226448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.63316778" y3="-0.16101464" z3="9.44166023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64195708" y3="-1.41810053" z3="7.9873826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.269283" y3="-2.6211969" z3="8.16659228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46065708" y3="-1.23035742" z3="7.25561267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4539,.6171,1.9113;-5.171,.9506,2.6818;-4.8999,.847,.9284;-3.5392,1.2289,2.0165;-4.1354,-.8725,2.0332;-3.5118,-1.1803,1.1747;-5.0707,-1.4587,1.958;-3.4025,-1.2612,3.3191;-2.439,-.7188,3.3742;-3.1578,-2.3369,3.2899;-4.2055,-.9875,4.5997;-5.1801,-1.5066,4.532;-4.3951,.0924,4.7159;-3.4816,-1.5049,5.8108;-1.8463,-1.081,7.6977;-1.2429,-1.8212,7.1461;-2.1824,-1.6208,8.6031;-.9898,.1205,8.1057;-1.6252,.8116,8.6909;-.6882,.6872,7.2031;.2594,-.242,8.9248;.0476,-1.1446,9.5295;.4637,.5655,9.65;1.5377,-.4622,8.1071;2.3637,-.677,8.8094;1.8058,.4874,7.6059;1.4725,-1.5749,7.0624;2.4586,-1.727,6.5903;1.1641,-2.5344,7.5151;.7563,-1.3389,6.2564;-3.403,-2.7872,5.947;-3.7373,-2.9691,7.0222;-3.023,-.6742,6.8343;-3.1674,.4001,6.6836;-5.1879,1.7464,7.9488;-4.1546,2.1082,8.0958;-5.8577,2.6229,7.9722;-5.2523,1.3104,6.9367;-5.5817,.7389,9.0267;-5.622,1.2548,10.0022;-6.6107,.3824,8.8331;-4.6583,-.4712,9.1762;-5.0079,-1.089,10.0226;-3.6332,-.161,9.4417;-4.642,-1.4181,7.9874;-4.2693,-2.6212,8.1666;-5.4607,-1.2304,7.2556;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258022052594</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">0.000537167119 0.000126220932 0.034681363183 0.008443362480</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">-0.102500963 0.000016660 0.000049026 0.000096485 0.000289966 0.000475394 0.000603713 0.001403159 0.001523492 0.002166335 0.002424000 0.003340578 0.003846295 0.004471742 0.004603944 0.005679194 0.006411325 0.006464995 0.007812862 0.008904903 0.009190944 0.011627162 0.013182390 0.014979040 0.015432470 0.018235278 0.019564576 0.024586383 0.026609119 0.031182677 0.032846940 0.034867428 0.040110409 0.041948418 0.043022926 0.043496298 0.045393282 0.045942166 0.048428431 0.049826779 0.051674777 0.052195720 0.052879505 0.054870044 0.055127253 0.055867398 0.057524305 0.059381547 0.062975335 0.064072810 0.069481740 0.070764636 0.071076646 0.074002913 0.075200567 0.077154816 0.078469644 0.080357014 0.082831879 0.089178287 0.090335589 0.093440126 0.101963184 0.102908103 0.104575557 0.109281135 0.109882655 0.113100887 0.113897339 0.115702442 0.119721188 0.131034348 0.135317983 0.136608349 0.138307687 0.142559322 0.148064058 0.153660913 0.165800704 0.167237276 0.171260615 0.177924091 0.178822856 0.182192797 0.198127125 0.201569644 0.206492125 0.218963794 0.223229552 0.236325251 0.255795957 0.281642658 0.299236951 0.316116589 0.362006180 0.379122962 0.400116723 0.427949990 0.476155374 0.523302554 0.526325485 0.599641183 0.621246373 0.622650078 0.641542968 0.707047144 0.746240617 0.757190235 0.758924191 0.768474573 0.781105093 0.787339287 0.788812079 0.793992394 0.799089304 0.805158740 0.818340268 0.831639039 0.833399656 0.839943035 0.841436792 0.847260785 0.853586136 0.884935915 0.888085498 0.892882449 0.897101017 0.907673896 0.916837434 0.919253470 0.933630136 0.938584860 1.071307420 1.129027002 1.294316104</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">63</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.48113578" y3="0.61273131" z3="1.90801535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.19900079" y3="0.93788846" z3="2.68116179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.9340808" y3="0.83625986" z3="0.92699011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.57392774" y3="1.23574449" z3="2.00892868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.14364974" y3="-0.87233893" z3="2.03000443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.51927196" y3="-1.17320147" z3="1.16981172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.07180235" y3="-1.46992255" z3="1.95807971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40219098" y3="-1.25146661" z3="3.3139186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44434426" y3="-0.69947028" z3="3.36555413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.14703305" y3="-2.3246885" z3="3.28534579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20371715" y3="-0.9835531" z3="4.59650511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.176073" y3="-1.50641992" z3="4.52914331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.39739433" y3="0.09538032" z3="4.71517919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47670419" y3="-1.50106711" z3="5.80586761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84229145" y3="-1.07906614" z3="7.69423158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.23898757" y3="-1.81958546" z3="7.14293889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17967307" y3="-1.61898811" z3="8.59903428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98534533" y3="0.12149508" z3="8.10371231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62243242" y3="0.81517954" z3="8.68397194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.6780408" y3="0.68528247" z3="7.20138189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25876136" y3="-0.2410054" z3="8.93059261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.04132775" y3="-1.14063718" z3="9.53772748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.46113276" y3="0.56880276" z3="9.65371742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54110991" y3="-0.4677462" z3="8.12108484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.3624594" y3="-0.68167056" z3="8.82905117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.81442054" y3="0.47898485" z3="7.61755116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.47892193" y3="-1.58446246" z3="7.08076846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.46723162" y3="-1.74101322" z3="6.6147909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.16548991" y3="-2.54113821" z3="7.53558589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.76790819" y3="-1.34981818" z3="6.26983615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39658691" y3="-2.78346779" z3="5.9405898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.73228285" y3="-2.96673995" z3="7.01555967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.0180706" y3="-0.67124248" z3="6.83002106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.16297187" y3="0.40324856" z3="6.68096954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.18336321" y3="1.74788409" z3="7.94770329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.15010063" y3="2.10902758" z3="8.09644297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.85296276" y3="2.62451562" z3="7.97223448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.24697947" y3="1.31395984" z3="6.93473686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.57843771" y3="0.73835756" z3="9.0231794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.61975697" y3="1.25234015" z3="9.99966697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.60718976" y3="0.38225629" z3="8.82781512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65517916" y3="-0.47197521" z3="9.1714523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00537889" y3="-1.09105102" z3="10.01668804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.63024733" y3="-0.16228153" z3="9.43810974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63806583" y3="-1.41712018" z3="7.98129962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26528524" y3="-2.62039825" z3="8.15914862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45629146" y3="-1.22846554" z3="7.24925184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4811,.6127,1.908;-5.199,.9379,2.6812;-4.9341,.8363,.927;-3.5739,1.2357,2.0089;-4.1436,-.8723,2.03;-3.5193,-1.1732,1.1698;-5.0718,-1.4699,1.9581;-3.4022,-1.2515,3.3139;-2.4443,-.6995,3.3656;-3.147,-2.3247,3.2853;-4.2037,-.9836,4.5965;-5.1761,-1.5064,4.5291;-4.3974,.0954,4.7152;-3.4767,-1.5011,5.8059;-1.8423,-1.0791,7.6942;-1.239,-1.8196,7.1429;-2.1797,-1.619,8.599;-.9853,.1215,8.1037;-1.6224,.8152,8.684;-.678,.6853,7.2014;.2588,-.241,8.9306;.0413,-1.1406,9.5377;.4611,.5688,9.6537;1.5411,-.4677,8.1211;2.3625,-.6817,8.8291;1.8144,.479,7.6176;1.4789,-1.5845,7.0808;2.4672,-1.741,6.6148;1.1655,-2.5411,7.5356;.7679,-1.3498,6.2698;-3.3966,-2.7835,5.9406;-3.7323,-2.9667,7.0156;-3.0181,-.6712,6.83;-3.163,.4032,6.681;-5.1834,1.7479,7.9477;-4.1501,2.109,8.0964;-5.853,2.6245,7.9722;-5.247,1.314,6.9347;-5.5784,.7384,9.0232;-5.6198,1.2523,9.9997;-6.6072,.3823,8.8278;-4.6552,-.472,9.1715;-5.0054,-1.0911,10.0167;-3.6302,-.1623,9.4381;-4.6381,-1.4171,7.9813;-4.2653,-2.6204,8.1591;-5.4563,-1.2285,7.2493;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258023726888</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">0.000242651587 0.000054392826 0.025687866701 0.008506539821</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001854510846 0.001236340564</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.102500662 -0.000191917 0.000072760 0.000143456 0.000259945 0.000463983 0.000569466 0.001421276 0.001517770 0.002178230 0.002421900 0.003339670 0.003839603 0.004468733 0.004600670 0.005680890 0.006411681 0.006465003 0.007813177 0.008907510 0.009184920 0.011627141 0.013178559 0.014977383 0.015432571 0.018235758 0.019566618 0.024585893 0.026609910 0.031198628 0.032847051 0.034880099 0.040113740 0.041949903 0.043043488 0.043506663 0.045394993 0.045943805 0.048436790 0.049830831 0.051674975 0.052197640 0.052880969 0.054871184 0.055127640 0.055862091 0.057530739 0.059382705 0.062987659 0.064076998 0.069483549 0.070771287 0.071124488 0.074003351 0.075206183 0.077170375 0.078470786 0.080367794 0.082841447 0.089178696 0.090335625 0.093441450 0.101963178 0.102912441 0.104576323 0.109281730 0.109882927 0.113108063 0.113896933 0.115702869 0.119721530 0.131043113 0.135349794 0.136612714 0.138313288 0.142564244 0.148090321 0.153702521 0.165801769 0.167239979 0.171276914 0.177924915 0.178824089 0.182199158 0.198133203 0.201590275 0.206492841 0.218976632 0.223236286 0.236326520 0.255801059 0.281644754 0.299237843 0.316124557 0.362022436 0.379127138 0.400119179 0.427953262 0.476171230 0.523304050 0.526334867 0.599646688 0.621270521 0.622651592 0.641574727 0.707081347 0.746253430 0.757190635 0.758925858 0.768482651 0.781114995 0.787340691 0.788850349 0.793993335 0.799092363 0.805163091 0.818382058 0.831639678 0.833449751 0.839967739 0.841437144 0.847261820 0.853594059 0.885024813 0.888087075 0.892884409 0.897103748 0.907678882 0.916839327 0.919254695 0.933697423 0.938588080 1.071310390 1.129027828 1.294317744</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">64</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.47808146" y3="0.60762003" z3="1.89812958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.18865495" y3="0.9443353" z3="2.67340349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.93313562" y3="0.83060821" z3="0.91827164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.56420057" y3="1.22223764" z3="1.99085511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.15360225" y3="-0.87938737" z3="2.0259976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.53587204" y3="-1.19018474" z3="1.1643434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.08737644" y3="-1.46852409" z3="1.96051884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.41061656" y3="-1.25993973" z3="3.30862466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44950589" y3="-0.71533614" z3="3.35650247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.16452449" y3="-2.33554601" z3="3.28306808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20620005" y3="-0.98155365" z3="4.59301675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.18204376" y3="-1.49773919" z3="4.53015673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.39130065" y3="0.09955654" z3="4.70881176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47923499" y3="-1.50080263" z3="5.80166639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84256338" y3="-1.08242951" z3="7.68932328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.23484411" y3="-1.81585012" z3="7.13318577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18002805" y3="-1.63150283" z3="8.58881351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99114271" y3="0.11808583" z3="8.10991262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.63206113" y3="0.80568798" z3="8.69283213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.68363268" y3="0.68871313" z3="7.21246707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25159765" y3="-0.24622775" z3="8.93811173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.03558551" y3="-1.15255376" z3="9.53600814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.44749032" y3="0.55763315" z3="9.669961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53805877" y3="-0.46016308" z3="8.13171385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.35737406" y3="-0.67754318" z3="8.84144122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.80986992" y3="0.49234496" z3="7.63791604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.48406164" y3="-1.56752823" z3="7.0810115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.47439391" y3="-1.71532536" z3="6.61676197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.17351538" y3="-2.5299252" z3="7.52601032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.77453036" y3="-1.32858068" z3="6.2697584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.40109153" y3="-2.78340752" z3="5.93526628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.73708538" y3="-2.96713112" z3="7.01020394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01846988" y3="-0.67252009" z3="6.8261396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.16146596" y3="0.40228569" z3="6.67768802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.16856551" y3="1.75174546" z3="7.9551203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.13272225" y3="2.10555435" z3="8.10391419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.83237653" y3="2.63276136" z3="7.98379715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.23639243" y3="1.32194264" z3="6.94063844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.56893374" y3="0.74088576" z3="9.02739057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.60719014" y3="1.25200338" z3="10.0055513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.59973513" y3="0.39121953" z3="8.83109416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65256733" y3="-0.47517936" z3="9.17204803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00708837" y3="-1.09514077" z3="10.01495529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.62612873" y3="-0.1724856" z3="9.44097854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63915923" y3="-1.41702254" z3="7.97927974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.2687311" y3="-2.62156262" z3="8.1541514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45763656" y3="-1.22479076" z3="7.24853985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4781,.6076,1.8981;-5.1887,.9443,2.6734;-4.9331,.8306,.9183;-3.5642,1.2222,1.9909;-4.1536,-.8794,2.026;-3.5359,-1.1902,1.1643;-5.0874,-1.4685,1.9605;-3.4106,-1.2599,3.3086;-2.4495,-.7153,3.3565;-3.1645,-2.3355,3.2831;-4.2062,-.9816,4.593;-5.182,-1.4977,4.5302;-4.3913,.0996,4.7088;-3.4792,-1.5008,5.8017;-1.8426,-1.0824,7.6893;-1.2348,-1.8159,7.1332;-2.18,-1.6315,8.5888;-.9911,.1181,8.1099;-1.6321,.8057,8.6928;-.6836,.6887,7.2125;.2516,-.2462,8.9381;.0356,-1.1526,9.536;.4475,.5576,9.67;1.5381,-.4602,8.1317;2.3574,-.6775,8.8414;1.8099,.4923,7.6379;1.4841,-1.5675,7.081;2.4744,-1.7153,6.6168;1.1735,-2.5299,7.526;.7745,-1.3286,6.2698;-3.4011,-2.7834,5.9353;-3.7371,-2.9671,7.0102;-3.0185,-.6725,6.8261;-3.1615,.4023,6.6777;-5.1686,1.7517,7.9551;-4.1327,2.1056,8.1039;-5.8324,2.6328,7.9838;-5.2364,1.3219,6.9406;-5.5689,.7409,9.0274;-5.6072,1.252,10.0056;-6.5997,.3912,8.8311;-4.6526,-.4752,9.172;-5.0071,-1.0951,10.015;-3.6261,-.1725,9.441;-4.6392,-1.417,7.9793;-4.2687,-2.6216,8.1542;-5.4576,-1.2248,7.2485;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258021523645</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">0.000927519433 0.000177173054 0.032129639900 0.008421798760</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">-0.102500952 -0.000240585 0.000056162 0.000176689 0.000268856 0.000458100 0.000583665 0.001411579 0.001515729 0.002189861 0.002414615 0.003338512 0.003835241 0.004471014 0.004603355 0.005679110 0.006412992 0.006468102 0.007813090 0.008909723 0.009182994 0.011627440 0.013178588 0.014976834 0.015432292 0.018239247 0.019566313 0.024585834 0.026610973 0.031231056 0.032847156 0.034899557 0.040119805 0.041951966 0.043068957 0.043520221 0.045395330 0.045946350 0.048450136 0.049838221 0.051675076 0.052198724 0.052882904 0.054887515 0.055127743 0.055863987 0.057529717 0.059384044 0.063001344 0.064090400 0.069482814 0.070773988 0.071205067 0.074005352 0.075203276 0.077266450 0.078472318 0.080380898 0.082844512 0.089178835 0.090335852 0.093441037 0.101963062 0.102923534 0.104576234 0.109280981 0.109883229 0.113114641 0.113896186 0.115703074 0.119722571 0.131067574 0.135370955 0.136614225 0.138317243 0.142567849 0.148125551 0.153773243 0.165806124 0.167241152 0.171317446 0.177928793 0.178827378 0.182201716 0.198132226 0.201628243 0.206491581 0.218974191 0.223237205 0.236313768 0.255799342 0.281641563 0.299239009 0.316137002 0.362038761 0.379138746 0.400121830 0.427961327 0.476185836 0.523306206 0.526340313 0.599661689 0.621342401 0.622656841 0.641655548 0.707149498 0.746281617 0.757190447 0.758935639 0.768483195 0.781124968 0.787344265 0.788949373 0.793998038 0.799096317 0.805171801 0.818463963 0.831639496 0.833588677 0.839976386 0.841437130 0.847263082 0.853595600 0.885333097 0.888088776 0.892887683 0.897105401 0.907684181 0.916844411 0.919256054 0.933823846 0.938587893 1.071311099 1.129028553 1.294324091</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">65</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.50367138" y3="0.6052203" z3="1.89891192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.21484291" y3="0.93350078" z3="2.67674067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.96526526" y3="0.82589171" z3="0.921117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.59496419" y3="1.22733288" z3="1.99043128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.16623895" y3="-0.87996822" z3="2.02252737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.54836324" y3="-1.18404517" z3="1.15888436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.09566324" y3="-1.47692112" z3="1.9596306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.41511973" y3="-1.25542151" z3="3.30193924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.45445304" y3="-0.70588651" z3="3.34283167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.1625152" y3="-2.32912336" z3="3.27546622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20572225" y3="-0.98015345" z3="4.58956583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.1823347" y3="-1.49715357" z3="4.5301932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.3929189" y3="0.09965969" z3="4.70759268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47487788" y3="-1.4999301" z3="5.79585856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83708335" y3="-1.08354446" z3="7.68258867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.22744883" y3="-1.81355495" z3="7.12433789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17504258" y3="-1.6366075" z3="8.57899687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98835222" y3="0.11637475" z3="8.11123764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.63370291" y3="0.80252582" z3="8.69151421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.6739039" y3="0.68994893" z3="7.21711404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24881667" y3="-0.24842742" z3="8.94767348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.02880712" y3="-1.15421868" z3="9.54460606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.4401848" y3="0.55581435" z3="9.68003446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54063471" y3="-0.46288264" z3="8.14965605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.35538048" y3="-0.67972569" z3="8.86425469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.81543725" y3="0.48911894" z3="7.65699892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.49331996" y3="-1.57096454" z3="7.09918889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.48729891" y3="-1.72123489" z3="6.64322166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.17698148" y3="-2.53198748" z3="7.54267939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.79096784" y3="-1.33101398" z3="6.28215077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39702738" y3="-2.78248852" z3="5.92934944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.73430691" y3="-2.96605177" z3="7.00480676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01238932" y3="-0.67180824" z3="6.81962184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.15458069" y3="0.40307181" z3="6.67127665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.16252238" y3="1.75387266" z3="7.95008933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.12664617" y3="2.10755597" z3="8.0983578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.8262365" y3="2.6347577" z3="7.97928202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.23089545" y3="1.32447638" z3="6.93551293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.56262863" y3="0.74269201" z3="9.02224409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.59987203" y3="1.25331008" z3="10.00068813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.5937536" y3="0.39367358" z3="8.82656027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64687983" y3="-0.47391212" z3="9.16573149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00140788" y3="-1.09402175" z3="10.00839525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.62024123" y3="-0.17199772" z3="9.4342968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63462441" y3="-1.41504268" z3="7.97254926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26610662" y3="-2.62010492" z3="8.14706739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45270957" y3="-1.22126809" z3="7.24157812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5037,.6052,1.8989;-5.2148,.9335,2.6767;-4.9653,.8259,.9211;-3.595,1.2273,1.9904;-4.1662,-.88,2.0225;-3.5484,-1.184,1.1589;-5.0957,-1.4769,1.9596;-3.4151,-1.2554,3.3019;-2.4545,-.7059,3.3428;-3.1625,-2.3291,3.2755;-4.2057,-.9802,4.5896;-5.1823,-1.4972,4.5302;-4.3929,.0997,4.7076;-3.4749,-1.4999,5.7959;-1.8371,-1.0835,7.6826;-1.2274,-1.8136,7.1243;-2.175,-1.6366,8.579;-.9884,.1164,8.1112;-1.6337,.8025,8.6915;-.6739,.6899,7.2171;.2488,-.2484,8.9477;.0288,-1.1542,9.5446;.4402,.5558,9.68;1.5406,-.4629,8.1497;2.3554,-.6797,8.8643;1.8154,.4891,7.657;1.4933,-1.571,7.0992;2.4873,-1.7212,6.6432;1.177,-2.532,7.5427;.791,-1.331,6.2822;-3.397,-2.7825,5.9293;-3.7343,-2.9661,7.0048;-3.0124,-.6718,6.8196;-3.1546,.4031,6.6713;-5.1625,1.7539,7.9501;-4.1266,2.1076,8.0984;-5.8262,2.6348,7.9793;-5.2309,1.3245,6.9355;-5.5626,.7427,9.0222;-5.5999,1.2533,10.0007;-6.5938,.3937,8.8266;-4.6469,-.4739,9.1657;-5.0014,-1.094,10.0084;-3.6202,-.172,9.4343;-4.6346,-1.415,7.9725;-4.2661,-2.6201,8.1471;-5.4527,-1.2213,7.2416;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258018589516</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">0.001147027305 0.000221678311 0.024416535651 0.008525498717</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">-0.102502940 -0.000164724 0.000033108 0.000124276 0.000270534 0.000462980 0.000564543 0.001413831 0.001524211 0.002211158 0.002413390 0.003343468 0.003834552 0.004473453 0.004605795 0.005683438 0.006413411 0.006465727 0.007815699 0.008920227 0.009185747 0.011627147 0.013177925 0.014970970 0.015431702 0.018241942 0.019566088 0.024585636 0.026616176 0.031239781 0.032847115 0.034912801 0.040121471 0.041953548 0.043076012 0.043521137 0.045395482 0.045947582 0.048453933 0.049846271 0.051675687 0.052198956 0.052884036 0.054893504 0.055128107 0.055867129 0.057532866 0.059385445 0.063003658 0.064104473 0.069477225 0.070777432 0.071236390 0.074008008 0.075204075 0.077369566 0.078473029 0.080387809 0.082845500 0.089179082 0.090336561 0.093444290 0.101963053 0.102937931 0.104576999 0.109280287 0.109883271 0.113118517 0.113896703 0.115703166 0.119722873 0.131090832 0.135375000 0.136614649 0.138320289 0.142569011 0.148133366 0.153785029 0.165808882 0.167241770 0.171353888 0.177933198 0.178828739 0.182205087 0.198138283 0.201633981 0.206490941 0.218977866 0.223243348 0.236287081 0.255799409 0.281639953 0.299236067 0.316160302 0.362044135 0.379145904 0.400122725 0.427972612 0.476199504 0.523309715 0.526350100 0.599666788 0.621388437 0.622659038 0.641674119 0.707178277 0.746297251 0.757191321 0.758936309 0.768496177 0.781131065 0.787345442 0.788986409 0.793998665 0.799098635 0.805175225 0.818495937 0.831640066 0.833664456 0.839982526 0.841437555 0.847263087 0.853595668 0.885449981 0.888088712 0.892889020 0.897105607 0.907698482 0.916849627 0.919254723 0.933966527 0.938588647 1.071314383 1.129032586 1.294337092</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">66</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.51468721" y3="0.60902222" z3="1.90800092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.2371913" y3="0.9203998" z3="2.68302909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.97117935" y3="0.82879754" z3="0.92799945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.61719835" y3="1.24624251" z3="2.01032565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.15437166" y3="-0.87129597" z3="2.02445239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.5256209" y3="-1.15962864" z3="1.16261698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.07327137" y3="-1.48279124" z3="1.95008237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40714294" y3="-1.24487785" z3="3.30645322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.45653828" y3="-0.68209632" z3="3.35982685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.14064706" y3="-2.31594325" z3="3.27486544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.21073055" y3="-0.98833396" z3="4.59067661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.17847389" y3="-1.5185472" z3="4.52139457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.41145448" y3="0.08938628" z3="4.71350156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.4789185" y3="-1.50539922" z3="5.79739121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.8377196" y3="-1.08290637" z3="7.68058297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.22903538" y3="-1.81523283" z3="7.12413713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17436656" y3="-1.63281528" z3="8.5797487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98842946" y3="0.11881806" z3="8.10164058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.63314953" y3="0.80896857" z3="8.67742372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.67470445" y3="0.68553705" z3="7.20394332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24814556" y3="-0.24165099" z3="8.94073971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.02535572" y3="-1.14180841" z3="9.54568689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.44125765" y3="0.56847595" z3="9.66646788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.5400065" y3="-0.46673661" z3="8.14607894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.35290816" y3="-0.68027449" z3="8.86459417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.8187556" y3="0.48047102" z3="7.6460989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.49168721" y3="-1.58326681" z3="7.10503467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.48590676" y3="-1.73965446" z3="6.65197401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.17274518" y3="-2.54028458" z3="7.55534237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.7912837" y3="-1.34867786" z3="6.28496778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.3991965" y3="-2.78770028" z3="5.93304967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.73352938" y3="-2.96928183" z3="7.00922811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.0147071" y3="-0.6747389" z3="6.81831435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.15839815" y3="0.39972681" z3="6.66809256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.16026274" y3="1.75299242" z3="7.94437683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.12389502" y3="2.10573622" z3="8.09159266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.82282392" y3="2.63484599" z3="7.97210258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.22949942" y3="1.32160934" z3="6.93070856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.56109579" y3="0.74459097" z3="9.01882629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.59867475" y3="1.25770692" z3="9.99590239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.59219679" y3="0.3953893" z3="8.82360581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64585605" y3="-0.4719082" z3="9.16588004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00055427" y3="-1.08921325" z3="10.01057514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.61895274" y3="-0.16973886" z3="9.43322591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63419176" y3="-1.41688149" z3="7.97574879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26308324" y3="-2.62087695" z3="8.15310281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.4537876" y3="-1.22681761" z3="7.24594126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5147,.609,1.908;-5.2372,.9204,2.683;-4.9712,.8288,.928;-3.6172,1.2462,2.0103;-4.1544,-.8713,2.0245;-3.5256,-1.1596,1.1626;-5.0733,-1.4828,1.9501;-3.4071,-1.2449,3.3065;-2.4565,-.6821,3.3598;-3.1406,-2.3159,3.2749;-4.2107,-.9883,4.5907;-5.1785,-1.5185,4.5214;-4.4115,.0894,4.7135;-3.4789,-1.5054,5.7974;-1.8377,-1.0829,7.6806;-1.229,-1.8152,7.1241;-2.1744,-1.6328,8.5797;-.9884,.1188,8.1016;-1.6331,.809,8.6774;-.6747,.6855,7.2039;.2481,-.2417,8.9407;.0254,-1.1418,9.5457;.4413,.5685,9.6665;1.54,-.4667,8.1461;2.3529,-.6803,8.8646;1.8188,.4805,7.6461;1.4917,-1.5833,7.105;2.4859,-1.7397,6.652;1.1727,-2.5403,7.5553;.7913,-1.3487,6.285;-3.3992,-2.7877,5.933;-3.7335,-2.9693,7.0092;-3.0147,-.6747,6.8183;-3.1584,.3997,6.6681;-5.1603,1.753,7.9444;-4.1239,2.1057,8.0916;-5.8228,2.6348,7.9721;-5.2295,1.3216,6.9307;-5.5611,.7446,9.0188;-5.5987,1.2577,9.9959;-6.5922,.3954,8.8236;-4.6459,-.4719,9.1659;-5.0006,-1.0892,10.0106;-3.619,-.1697,9.4332;-4.6342,-1.4169,7.9757;-4.2631,-2.6209,8.1531;-5.4538,-1.2268,7.2459;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258017188045</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">0.001121180281 0.000207207802 0.025048644743 0.008396897754</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">-0.102504552 -0.000070954 0.000076174 0.000124049 0.000273652 0.000461757 0.000563703 0.001414427 0.001524347 0.002221108 0.002424333 0.003343043 0.003834884 0.004472651 0.004607414 0.005683071 0.006413496 0.006466956 0.007816473 0.008935173 0.009187413 0.011629009 0.013179459 0.014971251 0.015431791 0.018246483 0.019567245 0.024586365 0.026618918 0.031244913 0.032847155 0.034921569 0.040122262 0.041954454 0.043080936 0.043521515 0.045395710 0.045948173 0.048457039 0.049851870 0.051675629 0.052199194 0.052884060 0.054894451 0.055128289 0.055866251 0.057536014 0.059386374 0.063007545 0.064111042 0.069478335 0.070779713 0.071241549 0.074008537 0.075203520 0.077442768 0.078473846 0.080392762 0.082846233 0.089179740 0.090337616 0.093446362 0.101963205 0.102946644 0.104577952 0.109283431 0.109883305 0.113123908 0.113898785 0.115703166 0.119723073 0.131104614 0.135374864 0.136615185 0.138322703 0.142571671 0.148136058 0.153799086 0.165809392 0.167242064 0.171373003 0.177935814 0.178828735 0.182206105 0.198147615 0.201638696 0.206491915 0.218995805 0.223246841 0.236321158 0.255811495 0.281645290 0.299237406 0.316162200 0.362044276 0.379146660 0.400123115 0.427974545 0.476219257 0.523311039 0.526357141 0.599669596 0.621417499 0.622660017 0.641682362 0.707194419 0.746309728 0.757197416 0.758944869 0.768516320 0.781143192 0.787345488 0.788990024 0.793999381 0.799106312 0.805178544 0.818560941 0.831644518 0.833668724 0.839985710 0.841437769 0.847263381 0.853596349 0.885584332 0.888089453 0.892890655 0.897107911 0.907712612 0.916855449 0.919258480 0.934067409 0.938588948 1.071315901 1.129035490 1.294342646</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">67</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.49875534" y3="0.61227116" z3="1.91406886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.22326949" y3="0.92302542" z3="2.68690337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.95235211" y3="0.83495871" z3="0.93312524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.60058192" y3="1.24710804" z3="2.02125692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.14089718" y3="-0.86829014" z3="2.02865808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.50983219" y3="-1.15573417" z3="1.16886907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.06057121" y3="-1.47807985" z3="1.95072495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39804648" y3="-1.24379798" z3="3.31302774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44667661" y3="-0.68073206" z3="3.36949934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.12985266" y3="-2.31350889" z3="3.28027631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20612776" y3="-0.99037919" z3="4.59451869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.17323529" y3="-1.52254196" z3="4.52208793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.41092346" y3="0.08588022" z3="4.71754977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47783895" y3="-1.50589461" z3="5.80385028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84148311" y3="-1.08028561" z3="7.68966573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.23772203" y3="-1.82080903" z3="7.13905877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17854598" y3="-1.61963247" z3="8.59480176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98539724" y3="0.12109195" z3="8.0986287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62435501" y3="0.81668039" z3="8.67447066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.67438273" y3="0.68232584" z3="7.19577249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25544094" y3="-0.2391502" z3="8.93142905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.03496119" y3="-1.13622375" z3="9.54124196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.45572637" y3="0.57332028" z3="9.65222266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54076418" y3="-0.46978792" z3="8.12777003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.35888437" y3="-0.68278485" z3="8.83954553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.81744906" y3="0.47518099" z3="7.62279842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.48129912" y3="-1.58911381" z3="7.09011405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.47149813" y3="-1.74857717" z3="6.62931754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.1637945" y3="-2.54405246" z3="7.54579595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.77470574" y3="-1.35504378" z3="6.2750738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39767797" y3="-2.78799042" z3="5.94097978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.73288133" y3="-2.96903738" z3="7.01671798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01769416" y3="-0.67391557" z3="6.82545093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.16243694" y3="0.40023332" z3="6.67412326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.17530282" y3="1.75017605" z3="7.94414248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.14067483" y3="2.10771117" z3="8.09177919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.84181282" y3="2.62913993" z3="7.96928977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.24151151" y3="1.3163368" z3="6.93129582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.57274729" y3="0.74217954" z3="9.02012432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.61250095" y3="1.25681005" z3="9.99639731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.6024798" y3="0.38876785" z3="8.82512574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65266531" y3="-0.47055954" z3="9.16913695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00459922" y3="-1.08802992" z3="10.01486052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.62697522" y3="-0.16350485" z3="9.43586317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63757917" y3="-1.41717456" z3="7.98009663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26526537" y3="-2.62035041" z3="8.15941333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45635615" y3="-1.22887786" z3="7.24843103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4988,.6123,1.9141;-5.2233,.923,2.6869;-4.9524,.835,.9331;-3.6006,1.2471,2.0213;-4.1409,-.8683,2.0287;-3.5098,-1.1557,1.1689;-5.0606,-1.4781,1.9507;-3.398,-1.2438,3.313;-2.4467,-.6807,3.3695;-3.1299,-2.3135,3.2803;-4.2061,-.9904,4.5945;-5.1732,-1.5225,4.5221;-4.4109,.0859,4.7175;-3.4778,-1.5059,5.8039;-1.8415,-1.0803,7.6897;-1.2377,-1.8208,7.1391;-2.1785,-1.6196,8.5948;-.9854,.1211,8.0986;-1.6244,.8167,8.6745;-.6744,.6823,7.1958;.2554,-.2392,8.9314;.035,-1.1362,9.5412;.4557,.5733,9.6522;1.5408,-.4698,8.1278;2.3589,-.6828,8.8395;1.8174,.4752,7.6228;1.4813,-1.5891,7.0901;2.4715,-1.7486,6.6293;1.1638,-2.5441,7.5458;.7747,-1.355,6.2751;-3.3977,-2.788,5.941;-3.7329,-2.969,7.0167;-3.0177,-.6739,6.8255;-3.1624,.4002,6.6741;-5.1753,1.7502,7.9441;-4.1407,2.1077,8.0918;-5.8418,2.6291,7.9693;-5.2415,1.3163,6.9313;-5.5727,.7422,9.0201;-5.6125,1.2568,9.9964;-6.6025,.3888,8.8251;-4.6527,-.4706,9.1691;-5.0046,-1.088,10.0149;-3.627,-.1635,9.4359;-4.6376,-1.4172,7.9801;-4.2653,-2.6204,8.1594;-5.4564,-1.2289,7.2484;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258021272369</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">0.000809826724 0.000124766352 0.029811322978 0.008401203359</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">-0.102504695 -0.000000711 0.000071290 0.000106804 0.000273316 0.000464131 0.000564444 0.001418789 0.001525072 0.002224138 0.002448728 0.003344186 0.003833490 0.004472940 0.004609663 0.005683241 0.006413489 0.006468305 0.007816729 0.008943983 0.009190028 0.011629761 0.013181851 0.014972974 0.015431783 0.018256262 0.019568924 0.024586815 0.026621917 0.031252718 0.032847252 0.034929552 0.040123061 0.041954767 0.043086061 0.043521399 0.045395696 0.045948968 0.048458442 0.049854560 0.051675802 0.052198946 0.052884374 0.054895091 0.055128420 0.055867785 0.057542453 0.059387278 0.063012700 0.064115926 0.069480165 0.070780080 0.071248686 0.074008969 0.075203883 0.077504955 0.078474058 0.080393684 0.082847135 0.089180488 0.090339142 0.093448747 0.101963370 0.102952016 0.104578735 0.109284107 0.109883347 0.113126770 0.113903489 0.115703280 0.119723110 0.131115744 0.135375841 0.136615905 0.138323692 0.142576743 0.148138215 0.153810031 0.165811255 0.167242661 0.171393065 0.177936209 0.178829492 0.182207677 0.198150084 0.201642257 0.206494025 0.218995145 0.223246686 0.236334260 0.255810787 0.281647045 0.299238527 0.316168868 0.362049649 0.379147174 0.400125090 0.427974222 0.476224942 0.523315341 0.526370738 0.599669823 0.621426156 0.622661450 0.641694183 0.707201959 0.746317124 0.757204325 0.758971244 0.768527232 0.781154066 0.787345689 0.788994737 0.793999513 0.799107734 0.805179077 0.818578871 0.831650233 0.833687614 0.839994198 0.841438634 0.847263457 0.853596567 0.885640780 0.888090514 0.892891487 0.897108734 0.907715564 0.916868950 0.919269859 0.934213409 0.938590226 1.071316527 1.129037276 1.294344171</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">68</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.47582613" y3="0.61616877" z3="1.91320344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.19759377" y3="0.93781359" z3="2.68419915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.92493572" y3="0.84070396" z3="0.93078256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.57077059" y3="1.24144628" z3="2.01896887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.13487564" y3="-0.86818792" z3="2.033185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.50674265" y3="-1.16548762" z3="1.17438677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.06100547" y3="-1.46795517" z3="1.95633116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39706283" y3="-1.2489275" z3="3.31860824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44138311" y3="-0.69485096" z3="3.37574413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.13962747" y3="-2.32183776" z3="3.28820728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20387277" y3="-0.98617649" z3="4.59909995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.17348695" y3="-1.51276379" z3="4.5278153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.40148754" y3="0.09215922" z3="4.71874726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47775085" y3="-1.50256044" z3="5.80945234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84358375" y3="-1.07760026" z3="7.69754089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.24235679" y3="-1.82161961" z3="7.14850366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18040819" y3="-1.61299994" z3="8.60541067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98411474" y3="0.12360347" z3="8.09994404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61865795" y3="0.81993297" z3="8.67997518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.6795511" y3="0.68353345" z3="7.19458283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26225533" y3="-0.23738724" z3="8.92394923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.04525232" y3="-1.13420353" z3="9.53553631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.46828118" y3="0.57507518" z3="9.64330546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54172948" y3="-0.46989335" z3="8.11134957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.36466502" y3="-0.68289284" z3="8.81826044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.81568513" y3="0.47424054" z3="7.60317623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.47419106" y3="-1.59070309" z3="7.07579074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.46059029" y3="-1.7509327" z3="6.60711324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.16083609" y3="-2.54499385" z3="7.53558579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.76076988" y3="-1.35826174" z3="6.26630999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.3966555" y3="-2.78483356" z3="5.94506871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.73121298" y3="-2.96758125" z3="7.02012435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01990729" y3="-0.67165323" z3="6.83318308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.1658422" y3="0.40262584" z3="6.68341011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.19043522" y3="1.74575095" z3="7.94509062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.15816098" y3="2.10980618" z3="8.09401709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.86224209" y3="2.62076768" z3="7.96745132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.25213915" y3="1.30981185" z3="6.93283838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.58379071" y3="0.73715716" z3="9.02217661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.62686953" y3="1.25275416" z3="9.99772797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.61159481" y3="0.37821946" z3="8.82686307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65773481" y3="-0.47070397" z3="9.17297942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00641526" y3="-1.08889211" z3="10.01950033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.63346699" y3="-0.15798599" z3="9.43881697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63875469" y3="-1.41801636" z3="7.9845537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26419474" y3="-2.62046871" z3="8.16429477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45722884" y3="-1.23186246" z3="7.25218962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4758,.6162,1.9132;-5.1976,.9378,2.6842;-4.9249,.8407,.9308;-3.5708,1.2414,2.019;-4.1349,-.8682,2.0332;-3.5067,-1.1655,1.1744;-5.061,-1.468,1.9563;-3.3971,-1.2489,3.3186;-2.4414,-.6949,3.3757;-3.1396,-2.3218,3.2882;-4.2039,-.9862,4.5991;-5.1735,-1.5128,4.5278;-4.4015,.0922,4.7187;-3.4778,-1.5026,5.8095;-1.8436,-1.0776,7.6975;-1.2424,-1.8216,7.1485;-2.1804,-1.613,8.6054;-.9841,.1236,8.0999;-1.6187,.8199,8.68;-.6796,.6835,7.1946;.2623,-.2374,8.9239;.0453,-1.1342,9.5355;.4683,.5751,9.6433;1.5417,-.4699,8.1113;2.3647,-.6829,8.8183;1.8157,.4742,7.6032;1.4742,-1.5907,7.0758;2.4606,-1.7509,6.6071;1.1608,-2.545,7.5356;.7608,-1.3583,6.2663;-3.3967,-2.7848,5.9451;-3.7312,-2.9676,7.0201;-3.0199,-.6717,6.8332;-3.1658,.4026,6.6834;-5.1904,1.7458,7.9451;-4.1582,2.1098,8.094;-5.8622,2.6208,7.9675;-5.2521,1.3098,6.9328;-5.5838,.7372,9.0222;-5.6269,1.2528,9.9977;-6.6116,.3782,8.8269;-4.6577,-.4707,9.173;-5.0064,-1.0889,10.0195;-3.6335,-.158,9.4388;-4.6388,-1.418,7.9846;-4.2642,-2.6205,8.1643;-5.4572,-1.2319,7.2522;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258023114059</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">0.000629241023 0.000098352614 0.024406895388 0.008500621336</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">-0.102503903 -0.000044553 0.000079421 0.000120746 0.000200274 0.000466741 0.000596321 0.001389870 0.001512537 0.002272123 0.002439304 0.003345937 0.003843239 0.004446826 0.004595708 0.005694661 0.006414020 0.006527077 0.007819216 0.008967030 0.009191023 0.011630484 0.013168704 0.014950171 0.015432184 0.018241044 0.019572874 0.024586124 0.026618002 0.031255792 0.032847396 0.034938972 0.040121436 0.041956982 0.043089176 0.043521563 0.045397182 0.045949968 0.048462125 0.049859037 0.051675832 0.052201394 0.052888733 0.054897323 0.055129042 0.055866093 0.057544639 0.059386952 0.063011130 0.064120821 0.069480853 0.070780960 0.071282125 0.074008432 0.075202512 0.077554038 0.078474687 0.080387842 0.082852410 0.089180381 0.090341277 0.093450771 0.101963701 0.102956089 0.104586856 0.109282379 0.109885869 0.113131367 0.113912521 0.115704291 0.119722966 0.131127142 0.135412131 0.136619001 0.138326965 0.142579359 0.148150330 0.153833142 0.165809742 0.167243226 0.171410694 0.177936953 0.178831189 0.182207691 0.198149944 0.201663757 0.206499511 0.218973204 0.223256004 0.236277348 0.255802078 0.281645808 0.299242469 0.316179875 0.362058254 0.379155813 0.400127064 0.427985893 0.476236761 0.523323105 0.526414767 0.599669440 0.621440489 0.622664121 0.641707011 0.707223555 0.746324841 0.757210331 0.759010205 0.768547087 0.781158430 0.787348182 0.789026210 0.794001807 0.799114533 0.805196744 0.818582550 0.831652231 0.833710602 0.840007253 0.841439752 0.847264181 0.853599382 0.885691588 0.888093030 0.892894955 0.897120021 0.907721611 0.916877681 0.919278670 0.934305319 0.938596116 1.071318659 1.129037817 1.294345964</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">69</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.47808189" y3="0.61073465" z3="1.90330911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.18986753" y3="0.94376017" z3="2.67881836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.93383025" y3="0.83401129" z3="0.9237006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.56612155" y3="1.22775993" z3="1.99760906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.1502829" y3="-0.87604201" z3="2.02878621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.53114954" y3="-1.18391138" z3="1.16717895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.08262123" y3="-1.46736829" z3="1.96178124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40699244" y3="-1.25666929" z3="3.31110359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44625145" y3="-0.71036022" z3="3.35918935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.15869375" y3="-2.33175496" z3="3.28431637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20326153" y3="-0.98096274" z3="4.59546239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.17834489" y3="-1.49890125" z3="4.53201496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.39072794" y3="0.09947842" z3="4.71205455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47579398" y3="-1.4994908" z3="5.8041531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84186085" y3="-1.07934538" z3="7.69356322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.23687473" y3="-1.8174727" z3="7.14079102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17957161" y3="-1.62238238" z3="8.5964606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98694132" y3="0.12126342" z3="8.10709518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62534722" y3="0.8123793" z3="8.68895911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.68011836" y3="0.68785252" z3="7.20661036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25709066" y3="-0.24190146" z3="8.93373785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.04025681" y3="-1.14374493" z3="9.53791752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.45761313" y3="0.56590129" z3="9.6598287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54057628" y3="-0.46461839" z3="8.12488454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.36121118" y3="-0.6804725" z3="8.83356236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.8138789" y3="0.48407081" z3="7.62484978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.48041099" y3="-1.57781748" z3="7.08079401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.46912898" y3="-1.73187457" z3="6.61517998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.16765911" y3="-2.53636268" z3="7.53210304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.76982626" y3="-1.34116606" z3="6.2700124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39572181" y3="-2.78201559" z3="5.93758819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.73238605" y3="-2.96638038" z3="7.01224204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01728428" y3="-0.67072663" z3="6.82924432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.16191402" y3="0.40391858" z3="6.68114932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.17825801" y3="1.74909129" z3="7.95154541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.1442752" y3="2.10746833" z3="8.10202688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.8458346" y3="2.62723934" z3="7.97782112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.2421101" y3="1.31789533" z3="6.93742522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.57650214" y3="0.73775149" z3="9.02415723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.61829667" y3="1.24959759" z3="10.00176274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.60560029" y3="0.3838715" z3="8.82656389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65555825" y3="-0.47454493" z3="9.17114425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00805137" y3="-1.09469109" z3="10.01467944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.63045021" y3="-0.16730847" z3="9.43996123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.6382551" y3="-1.41761223" z3="7.97938301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26592097" y3="-2.621321" z3="8.15563275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45598228" y3="-1.22748819" z3="7.2471973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4781,.6107,1.9033;-5.1899,.9438,2.6788;-4.9338,.834,.9237;-3.5661,1.2278,1.9976;-4.1503,-.876,2.0288;-3.5311,-1.1839,1.1672;-5.0826,-1.4674,1.9618;-3.407,-1.2567,3.3111;-2.4463,-.7104,3.3592;-3.1587,-2.3318,3.2843;-4.2033,-.981,4.5955;-5.1783,-1.4989,4.532;-4.3907,.0995,4.7121;-3.4758,-1.4995,5.8042;-1.8419,-1.0793,7.6936;-1.2369,-1.8175,7.1408;-2.1796,-1.6224,8.5965;-.9869,.1213,8.1071;-1.6253,.8124,8.689;-.6801,.6879,7.2066;.2571,-.2419,8.9337;.0403,-1.1437,9.5379;.4576,.5659,9.6598;1.5406,-.4646,8.1249;2.3612,-.6805,8.8336;1.8139,.4841,7.6248;1.4804,-1.5778,7.0808;2.4691,-1.7319,6.6152;1.1677,-2.5364,7.5321;.7698,-1.3412,6.27;-3.3957,-2.782,5.9376;-3.7324,-2.9664,7.0122;-3.0173,-.6707,6.8292;-3.1619,.4039,6.6811;-5.1783,1.7491,7.9515;-4.1443,2.1075,8.102;-5.8458,2.6272,7.9778;-5.2421,1.3179,6.9374;-5.5765,.7378,9.0242;-5.6183,1.2496,10.0018;-6.6056,.3839,8.8266;-4.6556,-.4745,9.1711;-5.0081,-1.0947,10.0147;-3.6305,-.1673,9.44;-4.6383,-1.4176,7.9794;-4.2659,-2.6213,8.1556;-5.456,-1.2275,7.2472;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258023620023</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">0.000420609829 0.000073050301 0.029475937790 0.008016977331</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">-0.102503779 -0.000028964 0.000046163 0.000141549 0.000231329 0.000480440 0.000561478 0.001391123 0.001504632 0.002272483 0.002438405 0.003339707 0.003840140 0.004444193 0.004596176 0.005699606 0.006414299 0.006536289 0.007818162 0.008966868 0.009173142 0.011631311 0.013170729 0.014949014 0.015431425 0.018239672 0.019570012 0.024585445 0.026617078 0.031269294 0.032847498 0.034943593 0.040125858 0.041958196 0.043101192 0.043514411 0.045397127 0.045952549 0.048465198 0.049859769 0.051675634 0.052202202 0.052889647 0.054899127 0.055129672 0.055868673 0.057543585 0.059386436 0.063010763 0.064127527 0.069487249 0.070782018 0.071322824 0.074010399 0.075202883 0.077597189 0.078476244 0.080394955 0.082854245 0.089180214 0.090341486 0.093449147 0.101963611 0.102959719 0.104586985 0.109281440 0.109885999 0.113136719 0.113912264 0.115704678 0.119723837 0.131144224 0.135416563 0.136617870 0.138328295 0.142580835 0.148155119 0.153857754 0.165813413 0.167246634 0.171433813 0.177943237 0.178833290 0.182203062 0.198148790 0.201671065 0.206499538 0.218984452 0.223271772 0.236273078 0.255825365 0.281649891 0.299243825 0.316211534 0.362087142 0.379157287 0.400127383 0.427988611 0.476240303 0.523325389 0.526425326 0.599674845 0.621453839 0.622665893 0.641738080 0.707243402 0.746332055 0.757211823 0.759024208 0.768545883 0.781167069 0.787348706 0.789046881 0.794003022 0.799120034 0.805198169 0.818600226 0.831652294 0.833738847 0.840014477 0.841440324 0.847265092 0.853603567 0.885756738 0.888100043 0.892897097 0.897126784 0.907733661 0.916884740 0.919294262 0.934409791 0.938600123 1.071319876 1.129038430 1.294347077</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">70</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.49174866" y3="0.61456372" z3="1.9063363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.2044947" y3="0.94221183" z3="2.68301217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.94929718" y3="0.83889933" z3="0.92762856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.5822575" y3="1.23488709" z3="2.00199158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.15757464" y3="-0.87135033" z3="2.02732191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.53869362" y3="-1.17428277" z3="1.16393658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.08776316" y3="-1.46646115" z3="1.96102192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.41005324" y3="-1.25166957" z3="3.30734992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.4497072" y3="-0.70293095" z3="3.35252781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.15859812" y3="-2.32579921" z3="3.27856318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20341422" y3="-0.97959293" z3="4.59397639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.17793365" y3="-1.49972203" z3="4.53302165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.39384718" y3="0.09984282" z3="4.7121589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47206323" y3="-1.49731015" z3="5.80064611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83724167" y3="-1.07446177" z3="7.68848338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.23356346" y3="-1.81409379" z3="7.13668178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17330025" y3="-1.61493823" z3="8.59326108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98200337" y3="0.12723695" z3="8.09810091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62211622" y3="0.82252057" z3="8.6732906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.67017498" y3="0.688557" z3="7.19558915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25763129" y3="-0.23210981" z3="8.93314621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.03438861" y3="-1.12599358" z3="9.54711968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.45886051" y3="0.58339102" z3="9.65050402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54355904" y3="-0.46998685" z3="8.13234471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.35996004" y3="-0.68118124" z3="8.84720034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.82338191" y3="0.4716663" z3="7.62247522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.48351725" y3="-1.59519865" z3="7.1009537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.47440319" y3="-1.76135051" z3="6.64409133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.16127414" y3="-2.54640981" z3="7.56145734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.78017347" y3="-1.36340334" z3="6.2824119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.38879711" y3="-2.77969865" z3="5.93331571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.72373599" y3="-2.9653202" z3="7.00854885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01410056" y3="-0.66790084" z3="6.82537278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.16152557" y3="0.4064672" z3="6.67805088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.18249619" y3="1.74553575" z3="7.94877054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.14973918" y3="2.10760222" z3="8.09849949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.85311698" y3="2.62125041" z3="7.97533014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.24543106" y3="1.31400577" z3="6.93474522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.57654141" y3="0.73298179" z3="9.02179658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.61942172" y3="1.24473918" z3="9.99940682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.60454052" y3="0.37554731" z3="8.82496041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65137555" y3="-0.47612642" z3="9.1681497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00090184" y3="-1.097212" z3="10.01219978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.62702367" y3="-0.16535896" z3="9.43572702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63232332" y3="-1.41926749" z3="7.97649136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.25652452" y3="-2.62195183" z3="8.15240355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45119206" y3="-1.23148593" z3="7.24497864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4917,.6146,1.9063;-5.2045,.9422,2.683;-4.9493,.8389,.9276;-3.5823,1.2349,2.002;-4.1576,-.8714,2.0273;-3.5387,-1.1743,1.1639;-5.0878,-1.4665,1.961;-3.4101,-1.2517,3.3073;-2.4497,-.7029,3.3525;-3.1586,-2.3258,3.2786;-4.2034,-.9796,4.594;-5.1779,-1.4997,4.533;-4.3938,.0998,4.7122;-3.4721,-1.4973,5.8006;-1.8372,-1.0745,7.6885;-1.2336,-1.8141,7.1367;-2.1733,-1.6149,8.5933;-.982,.1272,8.0981;-1.6221,.8225,8.6733;-.6702,.6886,7.1956;.2576,-.2321,8.9331;.0344,-1.126,9.5471;.4589,.5834,9.6505;1.5436,-.47,8.1323;2.36,-.6812,8.8472;1.8234,.4717,7.6225;1.4835,-1.5952,7.101;2.4744,-1.7614,6.6441;1.1613,-2.5464,7.5615;.7802,-1.3634,6.2824;-3.3888,-2.7797,5.9333;-3.7237,-2.9653,7.0085;-3.0141,-.6679,6.8254;-3.1615,.4065,6.6781;-5.1825,1.7455,7.9488;-4.1497,2.1076,8.0985;-5.8531,2.6213,7.9753;-5.2454,1.314,6.9347;-5.5765,.733,9.0218;-5.6194,1.2447,9.9994;-6.6045,.3755,8.825;-4.6514,-.4761,9.1681;-5.0009,-1.0972,10.0122;-3.627,-.1654,9.4357;-4.6323,-1.4193,7.9765;-4.2565,-2.622,8.1524;-5.4512,-1.2315,7.245;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258021940452</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">0.000526918339 0.000117417753 0.033521144737 0.008330323593</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">-0.102503784 0.000002805 0.000072923 0.000139021 0.000240102 0.000479726 0.000570448 0.001406750 0.001505058 0.002274148 0.002438496 0.003339519 0.003842321 0.004443899 0.004596951 0.005700176 0.006414346 0.006536820 0.007818003 0.008966807 0.009174072 0.011631566 0.013170703 0.014949847 0.015431518 0.018241152 0.019569944 0.024585949 0.026617180 0.031270461 0.032847521 0.034943918 0.040126480 0.041958332 0.043101903 0.043514199 0.045397189 0.045952906 0.048465347 0.049860040 0.051675774 0.052202547 0.052889853 0.054898991 0.055129842 0.055871793 0.057544356 0.059387294 0.063012722 0.064128331 0.069488184 0.070782401 0.071326806 0.074010265 0.075202982 0.077604316 0.078476833 0.080400901 0.082854960 0.089180156 0.090341508 0.093450121 0.101963657 0.102960231 0.104587628 0.109281956 0.109886030 0.113137443 0.113912691 0.115704781 0.119723869 0.131146312 0.135416298 0.136619084 0.138328448 0.142580887 0.148154740 0.153860482 0.165814534 0.167248022 0.171434820 0.177944997 0.178834427 0.182204510 0.198150903 0.201671532 0.206500085 0.218988381 0.223276568 0.236288051 0.255826637 0.281651956 0.299244553 0.316217059 0.362087446 0.379158445 0.400128623 0.427992567 0.476240937 0.523325482 0.526425676 0.599680863 0.621454905 0.622665940 0.641741588 0.707246754 0.746332648 0.757211968 0.759024370 0.768548700 0.781173275 0.787348770 0.789054734 0.794003945 0.799121908 0.805198197 0.818602699 0.831652975 0.833764819 0.840015788 0.841440677 0.847265393 0.853607244 0.885772256 0.888103466 0.892897671 0.897138209 0.907735841 0.916885112 0.919295821 0.934425375 0.938606800 1.071320395 1.129039587 1.294346622</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">71</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.47643311" y3="0.61301988" z3="1.90808015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.19284477" y3="0.94084545" z3="2.68142727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.92909739" y3="0.83747399" z3="0.9272123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.56728815" y3="1.23324401" z3="2.00816825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.14315379" y3="-0.8728038" z3="2.03057431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.51995095" y3="-1.17578471" z3="1.17031281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.07299613" y3="-1.46766412" z3="1.95915436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40238784" y3="-1.25357468" z3="3.31440331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44331258" y3="-0.7039933" z3="3.36598318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.14991935" y3="-2.32743861" z3="3.28601386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20313229" y3="-0.98344897" z3="4.59703012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.17621615" y3="-1.5050146" z3="4.53043411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.39529121" y3="0.09582439" z3="4.71490012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.4765528" y3="-1.50089705" z3="5.80663716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84274566" y3="-1.0785647" z3="7.695377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.23955818" y3="-1.81939244" z3="7.14444884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18001853" y3="-1.61794583" z3="8.60047537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98564283" y3="0.1220814" z3="8.10414768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62227499" y3="0.81550512" z3="8.68520968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.67940587" y3="0.68606915" z3="7.20163167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25937088" y3="-0.24052729" z3="8.92965836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.04250192" y3="-1.14042797" z3="9.53670127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.46240604" y3="0.5690051" z3="9.65300955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54090976" y3="-0.46709623" z3="8.11880111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.3628143" y3="-0.68195029" z3="8.82601566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.81419286" y3="0.47989878" z3="7.61563946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.47725026" y3="-1.58298337" z3="7.07771435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.46492733" y3="-1.73951898" z3="6.61057019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.16402642" y3="-2.53997289" z3="7.53213023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.76544887" y3="-1.34743795" z3="6.267625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39625176" y3="-2.78329007" z3="5.94127921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.73206293" y3="-2.96675772" z3="7.01616265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01849058" y3="-0.67105418" z3="6.83100587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.16362207" y3="0.40340409" z3="6.68200109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.18443279" y3="1.74745258" z3="7.94841241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.15127257" y3="2.10868644" z3="8.09757161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.85411988" y3="2.6240197" z3="7.97285494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.24764435" y3="1.3136695" z3="6.93535454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.57977209" y3="0.73773778" z3="9.02360264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.62161979" y3="1.25160579" z3="10.00014568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.60836515" y3="0.3814702" z3="8.82773873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65636102" y3="-0.47248016" z3="9.17212805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00679429" y3="-1.09169264" z3="10.01717428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.63159469" y3="-0.162645" z3="9.43924873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63860383" y3="-1.41753698" z3="7.98188434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26543193" y3="-2.62070484" z3="8.15970527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45667039" y3="-1.22907669" z3="7.24959509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4764,.613,1.9081;-5.1928,.9408,2.6814;-4.9291,.8375,.9272;-3.5673,1.2332,2.0082;-4.1432,-.8728,2.0306;-3.52,-1.1758,1.1703;-5.073,-1.4677,1.9592;-3.4024,-1.2536,3.3144;-2.4433,-.704,3.366;-3.1499,-2.3274,3.286;-4.2031,-.9834,4.597;-5.1762,-1.505,4.5304;-4.3953,.0958,4.7149;-3.4766,-1.5009,5.8066;-1.8427,-1.0786,7.6954;-1.2396,-1.8194,7.1444;-2.18,-1.6179,8.6005;-.9856,.1221,8.1041;-1.6223,.8155,8.6852;-.6794,.6861,7.2016;.2594,-.2405,8.9297;.0425,-1.1404,9.5367;.4624,.569,9.653;1.5409,-.4671,8.1188;2.3628,-.682,8.826;1.8142,.4799,7.6156;1.4773,-1.583,7.0777;2.4649,-1.7395,6.6106;1.164,-2.54,7.5321;.7654,-1.3474,6.2676;-3.3963,-2.7833,5.9413;-3.7321,-2.9668,7.0162;-3.0185,-.6711,6.831;-3.1636,.4034,6.682;-5.1844,1.7475,7.9484;-4.1513,2.1087,8.0976;-5.8541,2.624,7.9729;-5.2476,1.3137,6.9354;-5.5798,.7377,9.0236;-5.6216,1.2516,10.0001;-6.6084,.3815,8.8277;-4.6564,-.4725,9.1721;-5.0068,-1.0917,10.0172;-3.6316,-.1626,9.4392;-4.6386,-1.4175,7.9819;-4.2654,-2.6207,8.1597;-5.4567,-1.2291,7.2496;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258023959925</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">0.000155487012 0.000027240941 0.007652186152 0.002378468122</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002894132412 0.001929421608</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.102503889 0.000012158 0.000054820 0.000124033 0.000218899 0.000380960 0.000556606 0.001410402 0.001492381 0.002278132 0.002428659 0.003332773 0.003837579 0.004431917 0.004595934 0.005702199 0.006414454 0.006536686 0.007817570 0.008970051 0.009167706 0.011630841 0.013159198 0.014943019 0.015431287 0.018234818 0.019569722 0.024584134 0.026616456 0.031284140 0.032847550 0.034951317 0.040125497 0.041959337 0.043105770 0.043517295 0.045398387 0.045953134 0.048468205 0.049863169 0.051676815 0.052203131 0.052890630 0.054900235 0.055130086 0.055871845 0.057546727 0.059387887 0.063019061 0.064129012 0.069486027 0.070784944 0.071343102 0.074009696 0.075203164 0.077629835 0.078475089 0.080400880 0.082861164 0.089180562 0.090341973 0.093448526 0.101963713 0.102963172 0.104589240 0.109281938 0.109886169 0.113139719 0.113915314 0.115704578 0.119723626 0.131147628 0.135435138 0.136622729 0.138332366 0.142584225 0.148174330 0.153891680 0.165815312 0.167250063 0.171447036 0.177944787 0.178834291 0.182191323 0.198150597 0.201686529 0.206501445 0.218987195 0.223287563 0.236274053 0.255830231 0.281659079 0.299241469 0.316221103 0.362093275 0.379157446 0.400126039 0.427981197 0.476249780 0.523328937 0.526436126 0.599681242 0.621471174 0.622666909 0.641760939 0.707266596 0.746341434 0.757212500 0.759030519 0.768552629 0.781177628 0.787349636 0.789064190 0.794004142 0.799123010 0.805202288 0.818624502 0.831654157 0.833752641 0.840019591 0.841440711 0.847266035 0.853611337 0.885839909 0.888097175 0.892898712 0.897135664 0.907742357 0.916887024 0.919295415 0.934484049 0.938604953 1.071320840 1.129039775 1.294347793</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">72</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.47475183" y3="0.61206801" z3="1.90489282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.18778756" y3="0.94468862" z3="2.67939578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.92890645" y3="0.83632454" z3="0.9246787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.56265676" y3="1.2286386" z3="2.001283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.14756427" y3="-0.87495867" z3="2.02976207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.52760314" y3="-1.18240442" z3="1.16868122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.08009217" y3="-1.4660221" z3="1.96164012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40552591" y3="-1.25626002" z3="3.31269264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44424771" y3="-0.71034593" z3="3.36124863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.15739978" y3="-2.33119673" z3="3.28581745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20248865" y3="-0.98068632" z3="4.59653056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.17770809" y3="-1.49860052" z3="4.53265967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.39031446" y3="0.09953764" z3="4.7130261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47565872" y3="-1.49906212" z3="5.80563264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.8422119" y3="-1.07853498" z3="7.69519158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.23844214" y3="-1.81826242" z3="7.14338869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17976429" y3="-1.61949013" z3="8.59928154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98577325" y3="0.12183778" z3="8.10619241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62293675" y3="0.81418993" z3="8.68792232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.67935434" y3="0.6872027" z3="7.20464776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25899058" y3="-0.24142316" z3="8.93173089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.04233475" y3="-1.14234055" z3="9.53726051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.46125706" y3="0.56708991" z3="9.65639879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54103298" y3="-0.4659875" z3="8.12112905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.36278109" y3="-0.68123802" z3="8.82832632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.81386317" y3="0.48187666" z3="7.61944524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.47861051" y3="-1.58043714" z3="7.07842556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.46666638" y3="-1.73559554" z3="6.6115426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.1658022" y3="-2.53826381" z3="7.53129445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.76707307" y3="-1.34423367" z3="6.26834745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39553475" y3="-2.78157336" z3="5.9392345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.7317734" y3="-2.96593353" z3="7.0139345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01770916" y3="-0.67015262" z3="6.83083436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.16265101" y3="0.40445857" z3="6.68273006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.18391606" y3="1.74743626" z3="7.95010729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.15074694" y3="2.10850735" z3="8.09964601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.85358164" y3="2.62400772" z3="7.97523247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.24706716" y3="1.31449216" z3="6.93668514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.57935118" y3="0.73683792" z3="9.02443099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.62119137" y3="1.24987293" z3="10.00141156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.60795599" y3="0.38078873" z3="8.82823953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65599671" y3="-0.47354745" z3="9.17191462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00651948" y3="-1.09355282" z3="10.01633213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.6312572" y3="-0.1639931" z3="9.43942424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63815521" y3="-1.41743307" z3="7.98075025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26527629" y3="-2.62085837" z3="8.15752533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45602408" y3="-1.22813069" z3="7.24845228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4748,.6121,1.9049;-5.1878,.9447,2.6794;-4.9289,.8363,.9247;-3.5627,1.2286,2.0013;-4.1476,-.875,2.0298;-3.5276,-1.1824,1.1687;-5.0801,-1.466,1.9616;-3.4055,-1.2563,3.3127;-2.4442,-.7103,3.3612;-3.1574,-2.3312,3.2858;-4.2025,-.9807,4.5965;-5.1777,-1.4986,4.5327;-4.3903,.0995,4.713;-3.4757,-1.4991,5.8056;-1.8422,-1.0785,7.6952;-1.2384,-1.8183,7.1434;-2.1798,-1.6195,8.5993;-.9858,.1218,8.1062;-1.6229,.8142,8.6879;-.6794,.6872,7.2046;.259,-.2414,8.9317;.0423,-1.1423,9.5373;.4613,.5671,9.6564;1.541,-.466,8.1211;2.3628,-.6812,8.8283;1.8139,.4819,7.6194;1.4786,-1.5804,7.0784;2.4667,-1.7356,6.6115;1.1658,-2.5383,7.5313;.7671,-1.3442,6.2683;-3.3955,-2.7816,5.9392;-3.7318,-2.9659,7.0139;-3.0177,-.6702,6.8308;-3.1627,.4045,6.6827;-5.1839,1.7474,7.9501;-4.1507,2.1085,8.0996;-5.8536,2.624,7.9752;-5.2471,1.3145,6.9367;-5.5794,.7368,9.0244;-5.6212,1.2499,10.0014;-6.608,.3808,8.8282;-4.656,-.4735,9.1719;-5.0065,-1.0936,10.0163;-3.6313,-.164,9.4394;-4.6382,-1.4174,7.9808;-4.2653,-2.6209,8.1575;-5.456,-1.2281,7.2485;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258023995513</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">0.000079250882 0.000014576747 0.007485467022 0.002502539906</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.005678170253 0.003785446835</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.102503801 0.000027157 0.000055096 0.000084670 0.000219201 0.000346295 0.000558417 0.001412581 0.001488637 0.002279351 0.002425388 0.003330166 0.003834597 0.004426704 0.004596135 0.005702242 0.006414707 0.006543318 0.007817252 0.008971985 0.009163074 0.011630765 0.013156373 0.014948388 0.015431139 0.018245655 0.019569490 0.024583260 0.026615957 0.031298113 0.032847656 0.034958102 0.040127189 0.041961791 0.043113832 0.043516856 0.045398773 0.045953910 0.048470808 0.049865912 0.051677478 0.052204406 0.052891538 0.054903010 0.055130190 0.055876083 0.057546332 0.059389131 0.063024188 0.064132751 0.069489119 0.070786427 0.071377461 0.074008783 0.075201747 0.077687533 0.078475021 0.080410570 0.082865137 0.089180638 0.090342375 0.093449600 0.101963708 0.102967881 0.104589673 0.109281148 0.109886105 0.113142079 0.113916511 0.115704763 0.119723791 0.131158201 0.135443489 0.136623774 0.138334674 0.142586484 0.148184947 0.153919293 0.165818707 0.167254738 0.171474835 0.177944800 0.178836563 0.182190996 0.198149743 0.201697624 0.206501919 0.219000017 0.223306262 0.236268720 0.255839141 0.281658967 0.299241797 0.316242174 0.362105771 0.379161240 0.400126868 0.427981606 0.476262138 0.523331656 0.526446090 0.599690763 0.621492391 0.622668943 0.641793205 0.707290678 0.746351297 0.757212871 0.759033410 0.768557967 0.781193113 0.787350571 0.789095758 0.794005778 0.799129006 0.805203747 0.818652057 0.831654540 0.833817881 0.840026417 0.841440863 0.847266570 0.853617841 0.885939345 0.888099603 0.892899824 0.897141718 0.907752012 0.916892981 0.919300019 0.934606494 0.938611782 1.071321914 1.129040953 1.294350436</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">73</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.47187813" y3="0.61440343" z3="1.90784966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.18701756" y3="0.94495064" z3="2.6812888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.92402551" y3="0.83971862" z3="0.92694028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.56074875" y3="1.23187734" z3="2.007295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.14338675" y3="-0.87246332" z3="2.03106337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.52149262" y3="-1.17793477" z3="1.17066572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.07511116" y3="-1.46437274" z3="1.96020929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40334647" y3="-1.25506085" z3="3.31474273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44289753" y3="-0.70813368" z3="3.36605822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.15400337" y3="-2.32973448" z3="3.28661779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20299713" y3="-0.98244625" z3="4.59756238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.17690407" y3="-1.50237986" z3="4.53176369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.39308571" y3="0.09736783" z3="4.71470102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47652121" y3="-1.50016814" z3="5.80711258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.8427622" y3="-1.07783299" z3="7.6960031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.23993533" y3="-1.81906189" z3="7.14515482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17976772" y3="-1.61673219" z3="8.60157401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98534893" y3="0.12302974" z3="8.10356802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62158003" y3="0.81671778" z3="8.68476744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.67988367" y3="0.6864712" z3="7.20053126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26027877" y3="-0.23902702" z3="8.92826019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.043672" y3="-1.13810387" z3="9.53657581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.46419611" y3="0.57131921" z3="9.65046145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54109063" y3="-0.46694589" z3="8.11662259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.36348919" y3="-0.68096392" z3="8.82357024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.81418496" y3="0.47930274" z3="7.61195977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.47652366" y3="-1.58430953" z3="7.0771909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.46390884" y3="-1.74178303" z3="6.60974062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.16335134" y3="-2.54051793" z3="7.53317254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.76433682" y3="-1.34984528" z3="6.26720021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39595981" y3="-2.78259464" z3="5.94133472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.73131472" y3="-2.96653464" z3="7.01621747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01877088" y3="-0.67054999" z3="6.83184035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.16427805" y3="0.40391847" z3="6.68318805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.18764858" y3="1.74604753" z3="7.94871819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.15489963" y3="2.10866663" z3="8.09745009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.85845321" y3="2.62178013" z3="7.97298508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.25057876" y3="1.3117527" z3="6.9358504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.58136081" y3="0.73624806" z3="9.02444068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.62328309" y3="1.25037118" z3="10.00085083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.60965469" y3="0.37876685" z3="8.82918961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65650049" y3="-0.47289789" z3="9.17276837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.005795" y3="-1.09242658" z3="10.01805096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.63196547" y3="-0.16179067" z3="9.43932893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.6382942" y3="-1.41794014" z3="7.98248719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26452942" y3="-2.62095833" z3="8.16014518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45653568" y3="-1.22986229" z3="7.25028224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4719,.6144,1.9078;-5.187,.945,2.6813;-4.924,.8397,.9269;-3.5607,1.2319,2.0073;-4.1434,-.8725,2.0311;-3.5215,-1.1779,1.1707;-5.0751,-1.4644,1.9602;-3.4033,-1.2551,3.3147;-2.4429,-.7081,3.3661;-3.154,-2.3297,3.2866;-4.203,-.9824,4.5976;-5.1769,-1.5024,4.5318;-4.3931,.0974,4.7147;-3.4765,-1.5002,5.8071;-1.8428,-1.0778,7.696;-1.2399,-1.8191,7.1452;-2.1798,-1.6167,8.6016;-.9853,.123,8.1036;-1.6216,.8167,8.6848;-.6799,.6865,7.2005;.2603,-.239,8.9283;.0437,-1.1381,9.5366;.4642,.5713,9.6505;1.5411,-.4669,8.1166;2.3635,-.681,8.8236;1.8142,.4793,7.612;1.4765,-1.5843,7.0772;2.4639,-1.7418,6.6097;1.1634,-2.5405,7.5332;.7643,-1.3498,6.2672;-3.396,-2.7826,5.9413;-3.7313,-2.9665,7.0162;-3.0188,-.6705,6.8318;-3.1643,.4039,6.6832;-5.1876,1.746,7.9487;-4.1549,2.1087,8.0975;-5.8585,2.6218,7.973;-5.2506,1.3118,6.9359;-5.5814,.7362,9.0244;-5.6233,1.2504,10.0009;-6.6097,.3788,8.8292;-4.6565,-.4729,9.1728;-5.0058,-1.0924,10.0181;-3.632,-.1618,9.4393;-4.6383,-1.4179,7.9825;-4.2645,-2.621,8.1601;-5.4565,-1.2299,7.2503;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258023981687</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">0.000127335789 0.000018031815 0.004457223301 0.001451363472</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003533963255 0.002355975504</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.102503845 0.000039339 0.000055128 0.000065539 0.000219700 0.000362764 0.000560750 0.001406876 0.001483781 0.002272338 0.002416868 0.003329971 0.003825174 0.004425429 0.004596778 0.005701062 0.006415179 0.006545156 0.007817947 0.008975125 0.009164532 0.011630551 0.013155423 0.014950215 0.015431305 0.018250907 0.019569840 0.024582969 0.026615748 0.031302863 0.032847757 0.034962053 0.040125883 0.041966316 0.043116887 0.043521873 0.045399352 0.045953465 0.048472776 0.049867282 0.051678042 0.052205003 0.052892401 0.054904303 0.055130398 0.055878971 0.057548485 0.059390289 0.063026607 0.064133674 0.069490196 0.070787919 0.071386827 0.074008414 0.075204086 0.077717015 0.078475259 0.080414737 0.082868158 0.089180825 0.090342704 0.093450532 0.101963775 0.102970587 0.104592364 0.109281475 0.109886306 0.113144406 0.113918037 0.115704625 0.119723767 0.131160613 0.135456838 0.136626057 0.138336845 0.142589530 0.148199676 0.153946769 0.165820215 0.167256833 0.171488573 0.177948028 0.178837464 0.182192218 0.198151091 0.201708759 0.206503241 0.218999397 0.223316003 0.236275438 0.255839818 0.281661176 0.299243491 0.316250402 0.362110372 0.379163712 0.400128432 0.427984556 0.476267584 0.523334417 0.526453816 0.599697083 0.621504969 0.622670444 0.641808288 0.707303785 0.746356389 0.757214049 0.759039890 0.768563653 0.781203834 0.787351139 0.789108882 0.794006684 0.799132526 0.805206023 0.818670085 0.831655409 0.833840224 0.840032727 0.841441650 0.847267035 0.853621810 0.886002015 0.888102606 0.892900987 0.897148404 0.907762239 0.916896574 0.919303424 0.934680415 0.938615110 1.071322831 1.129041626 1.294351506</array>
            </module>
            <module dictRef="cc:irc" id="irc">
               <module id="irc-center">
                  <molecule cmlx:templateRef="atom" id="irc-center.0">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.47432115" y3="0.61314462" z3="1.90694795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.18919329" y3="0.94349998" z3="2.68069325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.9271919" y3="0.83793287" z3="0.9262673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.56348604" y3="1.23114332" z3="2.0056888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.14482353" y3="-0.87344231" z3="2.03037859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.52313665" y3="-1.17873461" z3="1.16979901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.07622118" y3="-1.46593702" z3="1.96011703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40399527" y3="-1.25521207" z3="3.31386169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44375931" y3="-0.70782667" z3="3.36454271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.1541294" y3="-2.32972598" z3="3.28596089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20319034" y3="-0.98253086" z3="4.59693228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.17720211" y3="-1.50234607" z3="4.53140824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.39319279" y3="0.09725094" z3="4.71414018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47657834" y3="-1.50041739" z3="5.8063484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84263824" y3="-1.07871123" z3="7.69524029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.23914122" y3="-1.81896405" z3="7.14382262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17991069" y3="-1.61888259" z3="8.59992694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98596229" y3="0.12197521" z3="8.10483057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62285077" y3="0.81484006" z3="8.68625345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.67995416" y3="0.6865257" z3="7.20266524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25914058" y3="-0.24060294" z3="8.93012709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.04260821" y3="-1.14084781" z3="9.53671328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.46186002" y3="0.56864983" z3="9.65386294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54079814" y3="-0.46624308" z3="8.11921601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.36278217" y3="-0.6809007" z3="8.82637861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.8136188" y3="0.48105032" z3="7.616417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.47777977" y3="-1.58180637" z3="7.07775763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.46561517" y3="-1.7376601" z3="6.6106813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.16499474" y3="-2.5390811" z3="7.5317929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.76597023" y3="-1.3463862" z3="6.26769531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39645103" y3="-2.78286103" z3="5.94060805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.73219534" y3="-2.96663476" z3="7.01547192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01841676" y3="-0.67093384" z3="6.83099065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.16344298" y3="0.40358383" z3="6.68227957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.18456012" y3="1.74717408" z3="7.94903848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.15139035" y3="2.1084731" z3="8.09803595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.8543183" y3="2.6236909" z3="7.97372276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.24794238" y3="1.31349816" z3="6.93594094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.57958058" y3="0.73729023" z3="9.02419348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.62118105" y3="1.25101592" z3="10.00082269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.60821162" y3="0.38100643" z3="8.82855213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65606993" y3="-0.47290946" z3="9.17226505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00630642" y3="-1.0923701" z3="10.01720695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.6312835" y3="-0.16306841" z3="9.43928576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63846056" y3="-1.41761386" z3="7.98173524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26539736" y3="-2.62087913" z3="8.15918015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45656494" y3="-1.22887848" z3="7.24955455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4743,.6131,1.9069;-5.1892,.9435,2.6807;-4.9272,.8379,.9263;-3.5635,1.2311,2.0057;-4.1448,-.8734,2.0304;-3.5231,-1.1787,1.1698;-5.0762,-1.4659,1.9601;-3.404,-1.2552,3.3139;-2.4438,-.7078,3.3645;-3.1541,-2.3297,3.286;-4.2032,-.9825,4.5969;-5.1772,-1.5023,4.5314;-4.3932,.0973,4.7141;-3.4766,-1.5004,5.8063;-1.8426,-1.0787,7.6952;-1.2391,-1.819,7.1438;-2.1799,-1.6189,8.5999;-.986,.122,8.1048;-1.6229,.8148,8.6863;-.68,.6865,7.2027;.2591,-.2406,8.9301;.0426,-1.1408,9.5367;.4619,.5686,9.6539;1.5408,-.4662,8.1192;2.3628,-.6809,8.8264;1.8136,.4811,7.6164;1.4778,-1.5818,7.0778;2.4656,-1.7377,6.6107;1.165,-2.5391,7.5318;.766,-1.3464,6.2677;-3.3965,-2.7829,5.9406;-3.7322,-2.9666,7.0155;-3.0184,-.6709,6.831;-3.1634,.4036,6.6823;-5.1846,1.7472,7.949;-4.1514,2.1085,8.098;-5.8543,2.6237,7.9737;-5.2479,1.3135,6.9359;-5.5796,.7373,9.0242;-5.6212,1.251,10.0008;-6.6082,.381,8.8286;-4.6561,-.4729,9.1723;-5.0063,-1.0924,10.0172;-3.6313,-.1631,9.4393;-4.6385,-1.4176,7.9817;-4.2654,-2.6209,8.1592;-5.4566,-1.2289,7.2496;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.258024027826</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">-1013.37108394 16.92474315 24.87372766 30.07031516 38.61908238 42.63769237 68.75489824 100.83414152 110.02930370 117.46410174 133.19969793 141.04847736 162.74413272 188.88984356 201.58091166 229.12548772 264.64162380 271.83711667 277.23305366 293.04106003 317.98100604 325.88342151 329.18300517 335.88907306 401.28916469 420.14384272 444.60010131 464.27189569 490.33449406 522.15462663 594.74668483 638.07860067 668.37015072 748.57814891 762.68751208 775.04206615 793.65880002 813.97147924 820.74256881 839.94475820 860.83034898 893.50692675 905.67878771 913.46335729 925.90875806 958.44748756 968.39210293 996.41151168 1003.62230938 1007.80489632 1032.54903369 1049.85099844 1054.62274809 1090.16552851 1110.68064697 1116.12320885 1127.22201235 1129.02754065 1133.41175403 1136.25164413 1143.59444913 1151.22643138 1171.68396764 1197.62710233 1228.39968198 1235.04320795 1249.61162831 1266.52279091 1273.91901103 1296.34190963 1309.42169713 1320.24569951 1321.77142104 1332.46001973 1337.86148838 1354.67671991 1366.19215682 1389.77111637 1390.41792990 1397.49455837 1401.66835383 1406.48469645 1417.50490311 1423.55475273 1430.91392408 1431.67204421 1435.84653063 1462.55362920 1473.40552932 1482.58160387 1485.23230061 1486.67936068 1487.45689418 1489.79952688 1493.11351849 1497.53659742 1498.34625734 1499.48136609 1503.21447863 1503.95168622 1508.97570451 1516.31922462 1543.46048060 1633.98171252 1686.43396624 1833.69861287 2961.67668884 3018.88589536 3027.45754367 3029.77099499 3030.21794299 3032.32348246 3032.34827813 3034.25070529 3036.63626323 3039.04405378 3042.33304029 3046.41920373 3057.67659309 3066.20841565 3078.95521998 3086.97752189 3087.54805626 3089.35838086 3099.54419430 3105.89664236 3114.85887500 3118.82732600 3121.58986715 3121.92848065 3124.76362468 3128.09955172 3128.37914252 3128.60264865 3201.79327270</array>
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                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.6347,1.5625,1.5915;-4.4927,.4788,1.7477;-5.6833,1.7944,1.8443;-3.9897,2.0932,2.3152;-4.3111,1.9807,.1583;-4.5796,3.0436,.0225;-4.9474,1.4123,-.5456;-2.8438,1.8044,-.2387;-2.2038,2.4145,.4265;-2.6931,2.189,-1.262;-2.3602,.3471,-.1988;-3.0208,-.2688,-.8373;-2.4039,-.0487,.8294;-.9574,.2287,-.7251;1.5335,.2219,-.2657;1.4984,1.1488,-.8621;2.0272,-.5128,-.9293;2.3772,.4209,.996;2.4149,-.5425,1.5384;1.8653,1.1262,1.6793;3.8089,.9127,.7294;4.1531,.5158,-.245;4.4868,.4809,1.4869;3.9956,2.4343,.7568;5.0661,2.6533,.5898;3.7668,2.8013,1.7754;3.1642,3.2219,-.254;3.4301,4.2929,-.2299;3.3301,2.8566,-1.2833;2.0836,3.1479,-.0419;-.786,.4166,-1.9917;-.1642,-.4821,-2.3197;.1149,-.2001,.0586;-.1061,-.3942,1.1128;-.4227,-2.9488,2.045;.342,-2.314,2.5272;-.839,-3.6188,2.8164;-1.2413,-2.2914,1.704;.1725,-3.757,.8942;.8954,-4.4847,1.3033;-.6254,-4.3599,.4219;.8876,-2.9469,-.1883;1.3279,-3.641,-.9263;1.739,-2.384,.231;-.0103,-2.0326,-1.0056;.3789,-1.6615,-2.1585;-1.0974,-2.2287,-.8613;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.6346747" y3="1.56245482" z3="1.59154736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.49270183" y3="0.4787951" z3="1.74770095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.68333559" y3="1.79442007" z3="1.84425012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.98968653" y3="2.09318924" z3="2.3151522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.31113487" y3="1.98074022" z3="0.15833285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.57963643" y3="3.04363193" z3="0.02245308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.94743157" y3="1.41230728" z3="-0.54558388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.84376233" y3="1.80444496" z3="-0.23870786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.20377451" y3="2.41453537" z3="0.4264671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.69314254" y3="2.18903976" z3="-1.26203188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.36021518" y3="0.34707453" z3="-0.19881364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.02077229" y3="-0.26875421" z3="-0.83726445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.40388387" y3="-0.04868422" z3="0.8294059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-0.95739153" y3="0.22870631" z3="-0.72505843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="1.53347529" y3="0.22187393" z3="-0.26566238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="1.49842015" y3="1.14883579" z3="-0.86211621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="2.02721053" y3="-0.51284631" z3="-0.92929437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="2.37715826" y3="0.4208684" z3="0.99604521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="2.41491579" y3="-0.54253876" z3="1.53841244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.86526327" y3="1.12617313" z3="1.67925036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="3.80890305" y3="0.91265285" z3="0.72937435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="4.15305567" y3="0.51582743" z3="-0.24497796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="4.48682867" y3="0.48089464" z3="1.48685736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="3.99561958" y3="2.43433705" z3="0.75676942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="5.06613142" y3="2.65329388" z3="0.58980566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="3.76681644" y3="2.80133635" z3="1.77537796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="3.16422632" y3="3.22188729" z3="-0.25399178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.43013732" y3="4.2928598" z3="-0.22993608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.33011716" y3="2.85660556" z3="-1.28326671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.08355121" y3="3.14791853" z3="-0.041939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-0.78600755" y3="0.41658629" z3="-1.99172191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-0.16424512" y3="-0.48213575" z3="-2.31965412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="0.11487971" y3="-0.20011635" z3="0.05864575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.10606104" y3="-0.39421851" z3="1.11280198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-0.42269768" y3="-2.94875131" z3="2.04496656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="0.34198716" y3="-2.31403896" z3="2.52722617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.83904843" y3="-3.61879155" z3="2.81643606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.24127332" y3="-2.2913653" z3="1.70403209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.17254888" y3="-3.75698891" z3="0.89418494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.89539113" y3="-4.48471422" z3="1.30328669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.62542921" y3="-4.35985941" z3="0.42187822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.88761094" y3="-2.94685908" z3="-0.188292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="1.32793316" y3="-3.64101075" z3="-0.92625791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="1.7390072" y3="-2.38397798" z3="0.23096692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-0.01034647" y3="-2.03260936" z3="-1.00557879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="0.37888064" y3="-1.6615321" z3="-2.15853763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-1.09742709" y3="-2.22868097" z3="-0.86130118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.6347,1.5625,1.5915;-4.4927,.4788,1.7477;-5.6833,1.7944,1.8443;-3.9897,2.0932,2.3152;-4.3111,1.9807,.1583;-4.5796,3.0436,.0225;-4.9474,1.4123,-.5456;-2.8438,1.8044,-.2387;-2.2038,2.4145,.4265;-2.6931,2.189,-1.262;-2.3602,.3471,-.1988;-3.0208,-.2688,-.8373;-2.4039,-.0487,.8294;-.9574,.2287,-.7251;1.5335,.2219,-.2657;1.4984,1.1488,-.8621;2.0272,-.5128,-.9293;2.3772,.4209,.996;2.4149,-.5425,1.5384;1.8653,1.1262,1.6793;3.8089,.9127,.7294;4.1531,.5158,-.245;4.4868,.4809,1.4869;3.9956,2.4343,.7568;5.0661,2.6533,.5898;3.7668,2.8013,1.7754;3.1642,3.2219,-.254;3.4301,4.2929,-.2299;3.3301,2.8566,-1.2833;2.0836,3.1479,-.0419;-.786,.4166,-1.9917;-.1642,-.4821,-2.3197;.1149,-.2001,.0586;-.1061,-.3942,1.1128;-.4227,-2.9488,2.045;.342,-2.314,2.5272;-.839,-3.6188,2.8164;-1.2413,-2.2914,1.704;.1725,-3.757,.8942;.8954,-4.4847,1.3033;-.6254,-4.3599,.4219;.8876,-2.9469,-.1883;1.3279,-3.641,-.9263;1.739,-2.384,.231;-.0103,-2.0326,-1.0056;.3789,-1.6615,-2.1585;-1.0974,-2.2287,-.8613;</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">-739.258024027826</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429873061878</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.828150965948</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">0.447604983867</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451381722143</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.806642305683</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">0.000054162833</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">0.000118006132</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.379925393711</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.878098634115</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">-739.258024027826</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429873061878</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.828150965948</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">0.447604983867</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451381722143</scalar>
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                  <bond atomRefs2="a45 a46" order="S"/>
               </bondArray>
               <formula concise="C15H30O2">
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               </formula>
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</formula>
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