<?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">-1</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="-0.24169572" y3="-1.83995663" z3="3.06132938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.06379195" y3="-1.28632467" z3="2.11985745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.10646534" y3="-2.91645651" z3="2.8506153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.54507628" y3="-1.53918113" z3="3.77736309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.62814381" y3="-1.54551189" z3="3.6268558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.77740022" y3="-2.10580565" z3="4.56629084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.40405799" y3="-1.92156777" z3="2.93311275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.87572493" y3="-0.05978792" z3="3.89336905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.89310927" y3="0.48700484" z3="2.92879952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.02364256" y3="0.35304693" z3="4.46698081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.17059618" y3="0.20310701" z3="4.67076529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.02293101" y3="-0.25597364" z3="4.1382444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.35650734" y3="1.28936641" z3="4.76107452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.12896557" y3="-0.40194912" z3="6.07484714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.06432075" y3="-0.26442419" z3="8.37048234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.75348282" y3="-1.10951766" z3="8.54776266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23294455" y3="0.45568269" z3="9.20182011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.60726626" y3="-0.7515317" z3="8.48486301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.44269069" y3="-1.18587624" z3="9.49343206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.06692092" y3="0.12476876" z3="8.41438637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.17953516" y3="-1.77498138" z3="7.42986361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.89086409" y3="-2.0238625" z3="7.58396579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.25376007" y3="-1.3080812" z3="6.4293778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.00483678" y3="-3.06254678" z3="7.4298831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.04470392" y3="-2.8191951" z3="7.14601258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.0386252" y3="-3.47450638" z3="8.4585648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.44717687" y3="-4.12080009" z3="6.48060617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.58277684" y3="-4.41545251" z3="6.75971331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.07148345" y3="-5.03234602" z3="6.47845947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.41311886" y3="-3.73955532" z3="5.44419421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.74863384" y3="-1.46372274" z3="6.29171232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.42576043" y3="0.35685061" z3="7.04936647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.73122239" y3="1.11555047" z3="6.66390113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.45709521" y3="1.17867122" z3="8.86430915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.20396262" y3="0.55042041" z3="9.73837371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.82652586" y3="0.50278515" z3="8.07182142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.29020974" y3="1.84502114" z3="9.15740906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.24222191" y3="1.96856935" z3="8.38143384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52034433" y3="2.60610293" z3="7.52350682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.91006442" y3="2.65782003" z3="9.1830208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07076767" y3="1.08294908" z3="7.94694173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40066655" y3="0.39628056" z3="7.14693476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.73108944" y3="0.45293799" z3="8.78892417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91309852" y3="1.93685578" z3="7.43005337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.06898373" y3="2.67193514" z3="6.44590848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.21198304" y3="2.25364446" z3="8.25137828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.2417,-1.84,3.0613;-.0638,-1.2863,2.1199;-.1065,-2.9165,2.8506;.5451,-1.5392,3.7774;-1.6281,-1.5455,3.6269;-1.7774,-2.1058,4.5663;-2.4041,-1.9216,2.9331;-1.8757,-.0598,3.8934;-1.8931,.487,2.9288;-1.0236,.353,4.467;-3.1706,.2031,4.6708;-4.0229,-.256,4.1382;-3.3565,1.2894,4.7611;-3.129,-.4019,6.0748;-2.0643,-.2644,8.3705;-2.7535,-1.1095,8.5478;-2.2329,.4557,9.2018;-.6073,-.7515,8.4849;-.4427,-1.1859,9.4934;.0669,.1248,8.4144;-.1795,-1.775,7.4299;.8909,-2.0239,7.584;-.2538,-1.3081,6.4294;-1.0048,-3.0625,7.4299;-2.0447,-2.8192,7.146;-1.0386,-3.4745,8.4586;-.4472,-4.1208,6.4806;.5828,-4.4155,6.7597;-1.0715,-5.0323,6.4785;-.4131,-3.7396,5.4442;-3.7486,-1.4637,6.2917;-2.4258,.3569,7.0494;-1.7312,1.1156,6.6639;-7.4571,1.1787,8.8643;-7.204,.5504,9.7384;-7.8265,.5028,8.0718;-8.2902,1.845,9.1574;-6.2422,1.9686,8.3814;-6.5203,2.6061,7.5235;-5.9101,2.6578,9.183;-5.0708,1.0829,7.9469;-5.4007,.3963,7.1469;-4.7311,.4529,8.7889;-3.9131,1.9369,7.4301;-4.069,2.6719,6.4459;-3.212,2.2536,8.2514;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728236880305</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">0.004375335946 0.000437317174 0.034728341885 0.008512735536</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="132">-0.007800174 0.000129056 0.000174106 0.000242149 0.000292956 0.000419186 0.000866497 0.001117323 0.001254691 0.001499449 0.001559792 0.002583408 0.002804603 0.003177640 0.003249085 0.003678635 0.004296996 0.005693924 0.006433778 0.007058053 0.007724921 0.010444359 0.012195700 0.014425777 0.018130692 0.019792442 0.021780824 0.024852974 0.025893161 0.027199507 0.029067445 0.030051946 0.031116370 0.032085312 0.039687384 0.040231167 0.040990301 0.043312383 0.047725674 0.049243491 0.050304170 0.050595750 0.050743521 0.051370539 0.052170464 0.053181635 0.055094662 0.058650722 0.064325249 0.065861970 0.067675968 0.072260915 0.074012294 0.075185141 0.077163109 0.077520504 0.080022253 0.080703070 0.082369108 0.085189195 0.087960987 0.098748751 0.104462875 0.107046848 0.111131096 0.112191146 0.113110305 0.114103386 0.120402146 0.124384978 0.129643291 0.135194668 0.142564587 0.144223087 0.150271083 0.153356147 0.157492588 0.160752911 0.168399558 0.171729599 0.177064206 0.183150132 0.186846013 0.203260153 0.210565848 0.215725187 0.218136561 0.235923390 0.248740007 0.257601094 0.306004857 0.312667358 0.335674738 0.368496526 0.406147791 0.465682854 0.520431241 0.528917500 0.558534983 0.581022883 0.605334749 0.634525748 0.681487291 0.730998938 0.735726922 0.756942471 0.760250890 0.762083893 0.767850509 0.774808890 0.780496152 0.785481980 0.786087361 0.794066126 0.808693302 0.811405412 0.817962865 0.837369979 0.846886401 0.855801646 0.856422225 0.862444632 0.879403460 0.886934925 0.903534577 0.911397053 0.919624924 0.920537209 0.924650559 0.983344300 1.375820163 1.451459836</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="-0.24326488" y3="-1.84375039" z3="3.06268246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.06555051" y3="-1.29184722" z3="2.12008049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.10787123" y3="-2.92063041" z3="2.85386249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.54375858" y3="-1.5415469" z3="3.7778589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.62953236" y3="-1.54784727" z3="3.62822532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.77791519" y3="-2.10396138" z3="4.57028653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.40573886" y3="-1.92702385" z3="2.93644843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.87657636" y3="-0.06097303" z3="3.88868939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.89619726" y3="0.48120026" z3="2.92134042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.02277799" y3="0.35358702" z3="4.45843833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.16848052" y3="0.20634726" z3="4.66959308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.02366177" y3="-0.25152973" z3="4.14048079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.35102446" y3="1.29349218" z3="4.75388459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.12497941" y3="-0.39799979" z3="6.0758279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.05252232" y3="-0.26589272" z3="8.36746859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.74628731" y3="-1.10724354" z3="8.54507928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22141709" y3="0.45769879" z3="9.19661429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.5978823" y3="-0.7589588" z3="8.49007132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.44052764" y3="-1.19473827" z3="9.49914961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.0804078" y3="0.11459744" z3="8.42338781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.16988496" y3="-1.78287756" z3="7.43566619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.89798258" y3="-2.03888743" z3="7.59621297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.23568166" y3="-1.31335742" z3="6.43578885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.00376085" y3="-3.06494815" z3="7.42796315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.04101244" y3="-2.81416652" z3="7.14000093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.04479221" y3="-3.47977969" z3="8.45532545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.44829255" y3="-4.12412799" z3="6.47836091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.57969813" y3="-4.42389283" z3="6.75958371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.07662078" y3="-5.03294474" z3="6.47306034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.40989154" y3="-3.74129932" z3="5.44267257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.75707296" y3="-1.45535848" z3="6.29357059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40330086" y3="0.34506061" z3="7.04082287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.724287" y3="1.12012172" z3="6.66044103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.46276693" y3="1.16728233" z3="8.86630906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.20156249" y3="0.5393137" z3="9.7381041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.82650335" y3="0.49010783" z3="8.07242071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.30177928" y3="1.82467882" z3="9.16267656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25733743" y3="1.97161187" z3="8.38396501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.5444671" y3="2.60829773" z3="7.52824728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.93219103" y3="2.66268693" z3="9.18687765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07591689" y3="1.09989214" z3="7.9457133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.39609907" y3="0.41092476" z3="7.14384406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.72680215" y3="0.47161269" z3="8.78480147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93267827" y3="1.97158412" z3="7.4345333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.08217204" y3="2.69849118" z3="6.44962108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.20873459" y3="2.26745029" z3="8.2418351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.2433,-1.8438,3.0627;-.0656,-1.2918,2.1201;-.1079,-2.9206,2.8539;.5438,-1.5415,3.7779;-1.6295,-1.5478,3.6282;-1.7779,-2.104,4.5703;-2.4057,-1.927,2.9364;-1.8766,-.061,3.8887;-1.8962,.4812,2.9213;-1.0228,.3536,4.4584;-3.1685,.2063,4.6696;-4.0237,-.2515,4.1405;-3.351,1.2935,4.7539;-3.125,-.398,6.0758;-2.0525,-.2659,8.3675;-2.7463,-1.1072,8.5451;-2.2214,.4577,9.1966;-.5979,-.759,8.4901;-.4405,-1.1947,9.4991;.0804,.1146,8.4234;-.1699,-1.7829,7.4357;.898,-2.0389,7.5962;-.2357,-1.3134,6.4358;-1.0038,-3.0649,7.428;-2.041,-2.8142,7.14;-1.0448,-3.4798,8.4553;-.4483,-4.1241,6.4784;.5797,-4.4239,6.7596;-1.0766,-5.0329,6.4731;-.4099,-3.7413,5.4427;-3.7571,-1.4554,6.2936;-2.4033,.3451,7.0408;-1.7243,1.1201,6.6604;-7.4628,1.1673,8.8663;-7.2016,.5393,9.7381;-7.8265,.4901,8.0724;-8.3018,1.8247,9.1627;-6.2573,1.9716,8.384;-6.5445,2.6083,7.5282;-5.9322,2.6627,9.1869;-5.0759,1.0999,7.9457;-5.3961,.4109,7.1438;-4.7268,.4716,8.7848;-3.9327,1.9716,7.4345;-4.0822,2.6985,6.4496;-3.2087,2.2675,8.2418;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.727999263033</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">0.002518416579 0.000345219690 0.029844358402 0.008512156227</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="132">-0.005289281 0.000056983 0.000143882 0.000238751 0.000292952 0.000407058 0.000738928 0.001115208 0.001251150 0.001496910 0.001533047 0.002568490 0.002802551 0.003175722 0.003226121 0.003666762 0.004294409 0.005583600 0.006421401 0.006990728 0.007512136 0.010436681 0.012145670 0.014398965 0.018115932 0.019698614 0.021767567 0.024851135 0.025882071 0.027200235 0.029066780 0.030055221 0.031121187 0.032083547 0.039687535 0.040228996 0.040990297 0.043302363 0.047720454 0.049237927 0.050304264 0.050595456 0.050744637 0.051370766 0.052170502 0.053179744 0.055094162 0.058649158 0.064325711 0.065861881 0.067673845 0.072260771 0.074015208 0.075185275 0.077163789 0.077521443 0.080023348 0.080702935 0.082373856 0.085197123 0.087966338 0.098752345 0.104468135 0.107049161 0.111131590 0.112191195 0.113110301 0.114104958 0.120402458 0.124386611 0.129643890 0.135196424 0.142565037 0.144223185 0.150275005 0.153357069 0.157495012 0.160752926 0.168410700 0.171731817 0.177071469 0.183150083 0.186846704 0.203260108 0.210575528 0.215728725 0.218142256 0.235951699 0.248762817 0.257600620 0.306005031 0.312667344 0.335674517 0.368509960 0.406148784 0.465682727 0.520432084 0.528920490 0.558535039 0.581024728 0.605363983 0.634526146 0.681487630 0.731113989 0.735726907 0.756943174 0.760254742 0.762085869 0.767850521 0.774821140 0.780496161 0.785482155 0.786088668 0.794066642 0.808693620 0.811409479 0.817963105 0.837370296 0.846899104 0.855804833 0.856423651 0.862444786 0.879404232 0.886943052 0.903537866 0.911397026 0.919624957 0.920537261 0.924658463 0.983379953 1.376507946 1.451509087</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="-0.24622734" y3="-1.84927046" z3="3.06499164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.06977783" y3="-1.30104829" z3="2.11994158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.11155127" y3="-2.92701358" z3="2.86007029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.54212207" y3="-1.54460757" z3="3.77768469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.63134854" y3="-1.55027908" z3="3.63188113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.77757112" y3="-2.10054673" z3="4.57774195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.40908012" y3="-1.93360724" z3="2.94405323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.87709545" y3="-0.06172105" z3="3.88379391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.89971425" y3="0.47414687" z3="2.91282037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.02110588" y3="0.35564899" z3="4.44811655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.1656211" y3="0.21172901" z3="4.66814751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.02411691" y3="-0.24470103" z3="4.14313122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.34406915" y3="1.29981642" z3="4.74690758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.12010229" y3="-0.39055407" z3="6.07636934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.04199768" y3="-0.26393424" z3="8.36457341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.74111818" y3="-1.10095761" z3="8.54203805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.20933083" y3="0.46237886" z3="9.19210103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.59049182" y3="-0.76516515" z3="8.49417654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.44087931" y3="-1.2026478" z3="9.50372576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.09315191" y3="0.1046273" z3="8.4316036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.16249089" y3="-1.79030186" z3="7.44088611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.9023782" y3="-2.05425714" z3="7.60899434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.21807798" y3="-1.31840372" z3="6.44145361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.00545822" y3="-3.06639503" z3="7.42454876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.03941783" y3="-2.80761888" z3="7.13110498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.05555791" y3="-3.48385054" z3="8.45051237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.45133878" y3="-4.12702678" z3="6.47562968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.5733263" y3="-4.43387043" z3="6.76170723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.08524616" y3="-5.03199362" z3="6.46497341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.4049136" y3="-3.74235001" z3="5.44089663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.76059068" y3="-1.44433189" z3="6.29588439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.38500292" y3="0.34189492" z3="7.03450477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.71568401" y3="1.12657101" z3="6.65783109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.46510113" y3="1.15179872" z3="8.86649664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.19497555" y3="0.52473308" z3="9.73615544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.82100107" y3="0.472382" z3="8.07103093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.31174764" y3="1.79810587" z3="9.16556639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.27022594" y3="1.9724238" z3="8.38543415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.56587947" y3="2.60684705" z3="7.5308921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.95400424" y3="2.66632656" z3="9.18952978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07810511" y3="1.11531839" z3="7.94598538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.38853421" y3="0.42332836" z3="7.14290445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.72125679" y3="0.4898908" z3="8.78364121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.94655359" y3="2.00142848" z3="7.43879811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.09468691" y3="2.72378529" z3="6.45368621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.20789755" y3="2.28372825" z3="8.23497071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.2462,-1.8493,3.065;-.0698,-1.301,2.1199;-.1116,-2.927,2.8601;.5421,-1.5446,3.7777;-1.6313,-1.5503,3.6319;-1.7776,-2.1005,4.5777;-2.4091,-1.9336,2.9441;-1.8771,-.0617,3.8838;-1.8997,.4741,2.9128;-1.0211,.3556,4.4481;-3.1656,.2117,4.6681;-4.0241,-.2447,4.1431;-3.3441,1.2998,4.7469;-3.1201,-.3906,6.0764;-2.042,-.2639,8.3646;-2.7411,-1.101,8.542;-2.2093,.4624,9.1921;-.5905,-.7652,8.4942;-.4409,-1.2026,9.5037;.0932,.1046,8.4316;-.1625,-1.7903,7.4409;.9024,-2.0543,7.609;-.2181,-1.3184,6.4415;-1.0055,-3.0664,7.4245;-2.0394,-2.8076,7.1311;-1.0556,-3.4839,8.4505;-.4513,-4.127,6.4756;.5733,-4.4339,6.7617;-1.0852,-5.032,6.465;-.4049,-3.7424,5.4409;-3.7606,-1.4443,6.2959;-2.385,.3419,7.0345;-1.7157,1.1266,6.6578;-7.4651,1.1518,8.8665;-7.195,.5247,9.7362;-7.821,.4724,8.071;-8.3117,1.7981,9.1656;-6.2702,1.9724,8.3854;-6.5659,2.6068,7.5309;-5.954,2.6663,9.1895;-5.0781,1.1153,7.946;-5.3885,.4233,7.1429;-4.7213,.4899,8.7836;-3.9466,2.0014,7.4388;-4.0947,2.7238,6.4537;-3.2079,2.2837,8.235;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.727913383319</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">0.001402363609 0.000164920249 0.029083347021 0.008513450084</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="132">-0.004280875 0.000007317 0.000146329 0.000246742 0.000292960 0.000396288 0.000693859 0.001113312 0.001250910 0.001498454 0.001523998 0.002566850 0.002799854 0.003176570 0.003221297 0.003663010 0.004291187 0.005591161 0.006411280 0.006968519 0.007506747 0.010433916 0.012140254 0.014393773 0.018113285 0.019690771 0.021765428 0.024855171 0.025881355 0.027200233 0.029066714 0.030052983 0.031118167 0.032082898 0.039687552 0.040229533 0.040990392 0.043301196 0.047721127 0.049238850 0.050304580 0.050595624 0.050749116 0.051370662 0.052170634 0.053179606 0.055094875 0.058648120 0.064325884 0.065861873 0.067674728 0.072260987 0.074015335 0.075184295 0.077163396 0.077527462 0.080023536 0.080703533 0.082372876 0.085195879 0.087968920 0.098754243 0.104469019 0.107049037 0.111131752 0.112192570 0.113110275 0.114105684 0.120402719 0.124386567 0.129644374 0.135196942 0.142565597 0.144223201 0.150274752 0.153357051 0.157494757 0.160753100 0.168412259 0.171731352 0.177071515 0.183150514 0.186851064 0.203264616 0.210581595 0.215732148 0.218142091 0.236025404 0.248816042 0.257598975 0.306015519 0.312670751 0.335674348 0.368585585 0.406148963 0.465683445 0.520437971 0.528926387 0.558535453 0.581024700 0.605365982 0.634527253 0.681490578 0.731114065 0.735726885 0.756943596 0.760258047 0.762088416 0.767850820 0.774822377 0.780497031 0.785482164 0.786088630 0.794078883 0.808694344 0.811409630 0.817973129 0.837371321 0.846898835 0.855806784 0.856423542 0.862446743 0.879427068 0.886964491 0.903543922 0.911397968 0.919624846 0.920537205 0.924658962 0.983382297 1.376705831 1.451523276</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="-0.25118097" y3="-1.85524358" z3="3.06704841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.07683261" y3="-1.31314919" z3="2.11800718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.11868347" y3="-2.93448323" z3="2.86842508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.53983933" y3="-1.54733097" z3="3.77542814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.63401313" y3="-1.55072612" z3="3.63664838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.77750675" y3="-2.09423572" z3="4.58680189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.41467405" y3="-1.93790892" z3="2.95428432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.87687549" y3="-0.06015204" z3="3.87934626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.90252366" y3="0.469155" z3="2.90472541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.01814711" y3="0.35951034" z3="4.43773224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.16150837" y3="0.22007247" z3="4.66760823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.02394622" y3="-0.23295814" z3="4.14609454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.33512102" y3="1.30909503" z3="4.74428811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.11406004" y3="-0.38259713" z3="6.07641932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.03214954" y3="-0.26095357" z3="8.36261545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.73684016" y3="-1.09330929" z3="8.54030647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.1982628" y3="0.46907297" z3="9.18756757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.58398243" y3="-0.76994026" z3="8.49890762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.44109852" y3="-1.20865444" z3="9.50884274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.10444527" y3="0.09630642" z3="8.43935261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.15759926" y3="-1.79625827" z3="7.44619886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.90416487" y3="-2.06864023" z3="7.62028645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.2039641" y3="-1.32179505" z3="6.44761362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.01044588" y3="-3.06566935" z3="7.42151248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.0407395" y3="-2.79843547" z3="7.12210258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.07041661" y3="-3.48517049" z3="8.44614791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.45771047" y3="-4.12828878" z3="6.47393521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.56257916" y3="-4.44371151" z3="6.7666453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.09846686" y3="-5.02838616" z3="6.45638623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.40076724" y3="-3.74144813" z3="5.44045615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.76361031" y3="-1.43257789" z3="6.29692791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.36598126" y3="0.33872848" z3="7.0284606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.7054084" y3="1.13266085" z3="6.65580828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.46424469" y3="1.13345668" z3="8.86471821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.18615936" y3="0.50937218" z3="9.73389134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.81079685" y3="0.45017274" z3="8.06848809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.31882769" y3="1.76902252" z3="9.16377937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.27980372" y3="1.96920283" z3="8.38486527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.58247194" y3="2.59912284" z3="7.52946286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.97308588" y3="2.66753414" z3="9.18882561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07681374" y3="1.126201" z3="7.94761844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.37687075" y3="0.4277871" z3="7.14607986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.71149388" y3="0.50716621" z3="8.78624674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.95849506" y3="2.02654301" z3="7.44086101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.10797096" y3="2.74252216" z3="6.45443085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.20544669" y3="2.29977518" z3="8.22568907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.2512,-1.8552,3.067;-.0768,-1.3131,2.118;-.1187,-2.9345,2.8684;.5398,-1.5473,3.7754;-1.634,-1.5507,3.6366;-1.7775,-2.0942,4.5868;-2.4147,-1.9379,2.9543;-1.8769,-.0602,3.8793;-1.9025,.4692,2.9047;-1.0181,.3595,4.4377;-3.1615,.2201,4.6676;-4.0239,-.233,4.1461;-3.3351,1.3091,4.7443;-3.1141,-.3826,6.0764;-2.0321,-.261,8.3626;-2.7368,-1.0933,8.5403;-2.1983,.4691,9.1876;-.584,-.7699,8.4989;-.4411,-1.2087,9.5088;.1044,.0963,8.4394;-.1576,-1.7963,7.4462;.9042,-2.0686,7.6203;-.204,-1.3218,6.4476;-1.0104,-3.0657,7.4215;-2.0407,-2.7984,7.1221;-1.0704,-3.4852,8.4461;-.4577,-4.1283,6.4739;.5626,-4.4437,6.7666;-1.0985,-5.0284,6.4564;-.4008,-3.7414,5.4405;-3.7636,-1.4326,6.2969;-2.366,.3387,7.0285;-1.7054,1.1327,6.6558;-7.4642,1.1335,8.8647;-7.1862,.5094,9.7339;-7.8108,.4502,8.0685;-8.3188,1.769,9.1638;-6.2798,1.9692,8.3849;-6.5825,2.5991,7.5295;-5.9731,2.6675,9.1888;-5.0768,1.1262,7.9476;-5.3769,.4278,7.1461;-4.7115,.5072,8.7862;-3.9585,2.0265,7.4409;-4.108,2.7425,6.4544;-3.2054,2.2998,8.2257;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.727901445642</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">0.000880783801 0.000141800941 0.030785053620 0.008513023453</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="132">-0.003549795 -0.000260408 0.000143653 0.000245779 0.000292944 0.000382795 0.000632937 0.001113489 0.001249040 0.001498092 0.001516881 0.002560822 0.002797957 0.003176240 0.003213223 0.003659832 0.004287598 0.005579087 0.006405370 0.006958270 0.007493832 0.010434197 0.012137538 0.014391886 0.018112523 0.019688288 0.021764949 0.024854750 0.025881209 0.027200479 0.029066760 0.030052637 0.031118859 0.032082760 0.039687765 0.040229709 0.040990648 0.043301763 0.047722724 0.049239114 0.050304525 0.050594991 0.050748427 0.051370540 0.052170544 0.053179475 0.055094776 0.058648562 0.064325813 0.065861969 0.067674347 0.072260617 0.074017157 0.075184327 0.077163762 0.077526688 0.080023311 0.080703204 0.082374464 0.085200123 0.087970111 0.098755880 0.104469390 0.107050282 0.111131680 0.112192917 0.113110236 0.114105935 0.120402588 0.124386534 0.129644311 0.135196882 0.142565596 0.144222944 0.150275302 0.153357265 0.157495242 0.160753131 0.168416212 0.171731756 0.177072728 0.183150422 0.186850954 0.203264567 0.210585609 0.215729669 0.218141882 0.236052898 0.248829239 0.257597009 0.306015527 0.312674095 0.335674631 0.368594049 0.406150433 0.465683433 0.520438544 0.528925929 0.558535473 0.581024815 0.605364957 0.634527242 0.681490556 0.731118952 0.735726698 0.756943508 0.760261208 0.762088455 0.767850844 0.774822323 0.780497288 0.785482220 0.786088581 0.794082196 0.808694688 0.811409930 0.817975836 0.837371594 0.846898778 0.855806750 0.856423518 0.862446537 0.879428170 0.886968993 0.903545775 0.911398366 0.919624772 0.920537072 0.924658860 0.983380793 1.376821760 1.451524493</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="-0.256819" y3="-1.86198921" z3="3.06822262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.08534064" y3="-1.32656738" z3="2.11484675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.12725578" y3="-2.9428037" z3="2.87624937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.53776849" y3="-1.55095377" z3="3.77126827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.63659912" y3="-1.55103442" z3="3.64177561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.77674157" y3="-2.08769876" z3="4.59628305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.4210766" y3="-1.94142133" z3="2.96563016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.87533251" y3="-0.05837306" z3="3.87547118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.90330698" y3="0.46457393" z3="2.89741932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.01366261" y3="0.36277356" z3="4.42813976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.15628648" y3="0.23002313" z3="4.66674984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.0226343" y3="-0.21916177" z3="4.14843745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.32395681" y3="1.32018551" z3="4.7410242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10824187" y3="-0.3719903" z3="6.0762304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.02366838" y3="-0.25574779" z3="8.36095016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.73357318" y3="-1.08368284" z3="8.53857391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18749129" y3="0.47684748" z3="9.18417016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.57888688" y3="-0.77315746" z3="8.50240402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.4425487" y3="-1.21329946" z3="9.51265685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.11504286" y3="0.08898945" z3="8.44598982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.15451598" y3="-1.80120231" z3="7.45054904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.90415974" y3="-2.08194106" z3="7.63028712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.19184786" y3="-1.32483739" z3="6.45250368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.01681257" y3="-3.06401061" z3="7.41874248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.04354736" y3="-2.7887352" z3="7.11419114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.08592585" y3="-3.48485728" z3="8.44221816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.46615521" y3="-4.12914509" z3="6.47271771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.54951828" y3="-4.45344099" z3="6.77179392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.11400084" y3="-5.02399252" z3="6.44873024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.39881418" y3="-3.74066877" z3="5.44049006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.76425985" y3="-1.41862944" z3="6.29788227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.35130656" y3="0.34165189" z3="7.02464523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.69482791" y3="1.13964442" z3="6.65452786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.46187937" y3="1.11344234" z3="8.86214875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.17669035" y3="0.4937728" z3="9.73214695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.79833527" y3="0.42501746" z3="8.06603336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.32493571" y3="1.73823746" z3="9.15956916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.28760857" y3="1.96381537" z3="8.38313937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.59663723" y3="2.58771729" z3="7.52556186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.99187144" y3="2.66795417" z3="9.18624548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.07329542" y3="1.13446633" z3="7.9508827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.36276968" y3="0.42834218" z3="7.15204568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.70138851" y3="0.52356787" z3="8.79242762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.96556134" y3="2.04544481" z3="7.44236096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.11985125" y3="2.75738847" z3="6.45500736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.20419717" y3="2.31594221" z3="8.21854717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.2568,-1.862,3.0682;-.0853,-1.3266,2.1148;-.1273,-2.9428,2.8762;.5378,-1.551,3.7713;-1.6366,-1.551,3.6418;-1.7767,-2.0877,4.5963;-2.4211,-1.9414,2.9656;-1.8753,-.0584,3.8755;-1.9033,.4646,2.8974;-1.0137,.3628,4.4281;-3.1563,.23,4.6667;-4.0226,-.2192,4.1484;-3.324,1.3202,4.741;-3.1082,-.372,6.0762;-2.0237,-.2557,8.361;-2.7336,-1.0837,8.5386;-2.1875,.4768,9.1842;-.5789,-.7732,8.5024;-.4425,-1.2133,9.5127;.115,.089,8.446;-.1545,-1.8012,7.4505;.9042,-2.0819,7.6303;-.1918,-1.3248,6.4525;-1.0168,-3.064,7.4187;-2.0435,-2.7887,7.1142;-1.0859,-3.4849,8.4422;-.4662,-4.1291,6.4727;.5495,-4.4534,6.7718;-1.114,-5.024,6.4487;-.3988,-3.7407,5.4405;-3.7643,-1.4186,6.2979;-2.3513,.3417,7.0246;-1.6948,1.1396,6.6545;-7.4619,1.1134,8.8621;-7.1767,.4938,9.7321;-7.7983,.425,8.066;-8.3249,1.7382,9.1596;-6.2876,1.9638,8.3831;-6.5966,2.5877,7.5256;-5.9919,2.668,9.1862;-5.0733,1.1345,7.9509;-5.3628,.4283,7.152;-4.7014,.5236,8.7924;-3.9656,2.0454,7.4424;-4.1199,2.7574,6.455;-3.2042,2.3159,8.2185;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.727934376772</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">0.000737309005 0.000130826512 0.028767359795 0.008514159248</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="132">-0.003846403 -0.000043445 0.000146388 0.000252166 0.000292932 0.000407875 0.000715407 0.001115651 0.001254806 0.001503176 0.001523135 0.002568000 0.002799386 0.003177647 0.003223263 0.003667821 0.004292306 0.005595075 0.006420894 0.006991920 0.007515146 0.010436638 0.012137555 0.014396645 0.018114850 0.019700647 0.021767801 0.024854982 0.025883331 0.027200503 0.029066788 0.030056367 0.031128646 0.032082366 0.039687849 0.040229792 0.040990907 0.043301658 0.047722585 0.049240217 0.050304576 0.050594330 0.050747649 0.051370699 0.052170487 0.053179878 0.055095580 0.058649081 0.064326127 0.065861794 0.067676247 0.072260749 0.074016099 0.075187806 0.077165100 0.077525424 0.080024877 0.080703320 0.082373643 0.085202093 0.087970738 0.098756709 0.104470111 0.107050083 0.111131615 0.112192811 0.113110230 0.114105731 0.120402825 0.124386469 0.129644247 0.135196903 0.142565593 0.144222978 0.150278309 0.153357052 0.157496683 0.160753332 0.168417747 0.171731522 0.177072699 0.183150373 0.186850975 0.203264344 0.210586554 0.215731068 0.218153951 0.236051008 0.248834299 0.257593518 0.306017157 0.312674883 0.335674267 0.368593968 0.406150373 0.465683343 0.520441286 0.528927100 0.558535395 0.581025068 0.605378349 0.634528202 0.681490447 0.731149271 0.735726684 0.756943399 0.760261030 0.762088650 0.767850875 0.774827828 0.780497298 0.785482231 0.786089359 0.794084033 0.808696533 0.811409965 0.817978362 0.837371693 0.846904187 0.855806865 0.856425582 0.862446399 0.879430746 0.886969060 0.903546299 0.911398432 0.919624835 0.920538560 0.924659983 0.983395614 1.376894643 1.451542390</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="-0.26358184" y3="-1.8696316" z3="3.06751947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.09397777" y3="-1.34075692" z3="2.11016586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.13916625" y3="-2.95213132" z3="2.8816318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.53519029" y3="-1.5575138" z3="3.76533213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.63969332" y3="-1.54982457" z3="3.64502743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.77860591" y3="-2.0817469" z3="4.60219601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.42865906" y3="-1.93957976" z3="2.97387794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.8707976" y3="-0.05521797" z3="3.87347739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.89805417" y3="0.46417617" z3="2.89360275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.00615315" y3="0.36375193" z3="4.42308672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.14899805" y3="0.24226823" z3="4.66581492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.0188633" y3="-0.20164692" z3="4.14889285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.30987312" y3="1.33345554" z3="4.73915353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10320596" y3="-0.35938361" z3="6.0753987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.01924594" y3="-0.24743229" z3="8.36055665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.73306775" y3="-1.07191952" z3="8.53832684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.1800329" y3="0.48643476" z3="9.18321739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.57715856" y3="-0.77144688" z3="8.50297237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.4438069" y3="-1.21181511" z3="9.5134025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.12076403" y3="0.08739622" z3="8.44681683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.15684773" y3="-1.80188902" z3="7.45185989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.89975532" y3="-2.08860186" z3="7.63358444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18950398" y3="-1.32545138" z3="6.45380693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.02610413" y3="-3.05975068" z3="7.4182047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.05041569" y3="-2.77888132" z3="7.11091218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.10063827" y3="-3.47977965" z3="8.44151273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.47850346" y3="-4.12830898" z3="6.47422558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.53294874" y3="-4.4607787" z3="6.77862978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.1331471" y3="-5.0180586" z3="6.4456649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.40227552" y3="-3.7394116" z3="5.44278114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.76431907" y3="-1.40312626" z3="6.29714787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34381512" y3="0.35064185" z3="7.02386461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.68652991" y3="1.14873526" z3="6.65506198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.45636217" y3="1.09274274" z3="8.85711997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.16776696" y3="0.48093991" z3="9.73154495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.78173662" y3="0.3962501" z3="8.06323417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.32742939" y3="1.70956482" z3="9.14756975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.28946323" y3="1.95302666" z3="8.37847211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.60071342" y3="2.5675493" z3="7.51501198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.00509486" y3="2.66577434" z3="9.1782754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.06473355" y3="1.13343417" z3="7.95802296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.3433548" y3="0.41552592" z3="7.16533075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.68886999" y3="0.53461287" z3="8.80665854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.96486555" y3="2.05126209" z3="7.44466627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.12702781" y3="2.76163139" z3="6.45763928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2001673" y3="2.32536718" z3="8.21661532">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.2636,-1.8696,3.0675;-.094,-1.3408,2.1102;-.1392,-2.9521,2.8816;.5352,-1.5575,3.7653;-1.6397,-1.5498,3.645;-1.7786,-2.0817,4.6022;-2.4287,-1.9396,2.9739;-1.8708,-.0552,3.8735;-1.8981,.4642,2.8936;-1.0062,.3638,4.4231;-3.149,.2423,4.6658;-4.0189,-.2016,4.1489;-3.3099,1.3335,4.7392;-3.1032,-.3594,6.0754;-2.0192,-.2474,8.3606;-2.7331,-1.0719,8.5383;-2.18,.4864,9.1832;-.5772,-.7714,8.503;-.4438,-1.2118,9.5134;.1208,.0874,8.4468;-.1568,-1.8019,7.4519;.8998,-2.0886,7.6336;-.1895,-1.3255,6.4538;-1.0261,-3.0598,7.4182;-2.0504,-2.7789,7.1109;-1.1006,-3.4798,8.4415;-.4785,-4.1283,6.4742;.5329,-4.4608,6.7786;-1.1331,-5.0181,6.4457;-.4023,-3.7394,5.4428;-3.7643,-1.4031,6.2971;-2.3438,.3506,7.0239;-1.6865,1.1487,6.6551;-7.4564,1.0927,8.8571;-7.1678,.4809,9.7315;-7.7817,.3963,8.0632;-8.3274,1.7096,9.1476;-6.2895,1.953,8.3785;-6.6007,2.5675,7.515;-6.0051,2.6658,9.1783;-5.0647,1.1334,7.958;-5.3434,.4155,7.1653;-4.6889,.5346,8.8067;-3.9649,2.0513,7.4447;-4.127,2.7616,6.4576;-3.2002,2.3254,8.2166;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.727987478117</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">0.000612664714 0.000138431773 0.027351277462 0.008512360106</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="132">-0.003992935 0.000114557 0.000148581 0.000252255 0.000293664 0.000415112 0.000780909 0.001115376 0.001255345 0.001503677 0.001522983 0.002569909 0.002799801 0.003178328 0.003225537 0.003667977 0.004292891 0.005596019 0.006419199 0.006987099 0.007514576 0.010435702 0.012138714 0.014395825 0.018114255 0.019696401 0.021766712 0.024854554 0.025882603 0.027200495 0.029066753 0.030055781 0.031126793 0.032082247 0.039687878 0.040230249 0.040990673 0.043302738 0.047722873 0.049240087 0.050304555 0.050593808 0.050747208 0.051370793 0.052170571 0.053179596 0.055095045 0.058649106 0.064325746 0.065861604 0.067675329 0.072260837 0.074015489 0.075188466 0.077165207 0.077523998 0.080025425 0.080703197 0.082373105 0.085202536 0.087970805 0.098756963 0.104470502 0.107050036 0.111131596 0.112192599 0.113110159 0.114105698 0.120402683 0.124386880 0.129644262 0.135196847 0.142565602 0.144223055 0.150278259 0.153357082 0.157497226 0.160753629 0.168417475 0.171731309 0.177072511 0.183150624 0.186851798 0.203263195 0.210587937 0.215728039 0.218152466 0.236048934 0.248835187 0.257591430 0.306018089 0.312675554 0.335674499 0.368598777 0.406150735 0.465683353 0.520440936 0.528928050 0.558535275 0.581025332 0.605379718 0.634528215 0.681490651 0.731151654 0.735726632 0.756943397 0.760260899 0.762089147 0.767850915 0.774827590 0.780497282 0.785482249 0.786089438 0.794083500 0.808696487 0.811411986 0.817977639 0.837371683 0.846904053 0.855806948 0.856425512 0.862446102 0.879431680 0.886969091 0.903546646 0.911398391 0.919624784 0.920543751 0.924659766 0.983396061 1.376901403 1.451545168</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="-0.27068469" y3="-1.87657242" z3="3.0650088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.10129426" y3="-1.35193569" z3="2.10540524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.15272489" y3="-2.96031406" z3="2.88244583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.53198961" y3="-1.56651554" z3="3.75919621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.64324582" y3="-1.54762557" z3="3.64571256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.78278245" y3="-2.07770242" z3="4.60366299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.43641926" y3="-1.93347111" z3="2.97733775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.86504825" y3="-0.0514536" z3="3.87319451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.88962401" y3="0.46743239" z3="2.89304826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.99760172" y3="0.36269634" z3="4.42218029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.14138375" y3="0.25440231" z3="4.6654011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.01395056" y3="-0.18411031" z3="4.14847612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.29590888" y3="1.34639506" z3="4.73976571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.09888822" y3="-0.34719896" z3="6.07446773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.01852585" y3="-0.23722205" z3="8.36162499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.73466237" y3="-1.05950673" z3="8.53984307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17558151" y3="0.49654162" z3="9.18488168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.57813904" y3="-0.76622853" z3="8.50155914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.4451291" y3="-1.20606006" z3="9.51224451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.12283112" y3="0.09001206" z3="8.44373156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.16246379" y3="-1.79953989" z3="7.45135777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.89318146" y3="-2.08977811" z3="7.63295251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.19351019" y3="-1.32442999" z3="6.45256011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.03602119" y3="-3.05446213" z3="7.41982439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.05921969" y3="-2.77045445" z3="7.11213646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.11216694" y3="-3.47249628" z3="8.4437748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.49217777" y3="-4.12650484" z3="6.47761208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.51654404" y3="-4.46444947" z3="6.78444159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.15160922" y3="-5.01250408" z3="6.4478667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.41134567" y3="-3.73868567" z3="5.44625249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.76016322" y3="-1.39025246" z3="6.29530598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34393018" y3="0.36456017" z3="7.02648262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.68153216" y3="1.15832006" z3="6.65733533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.44897309" y3="1.07421123" z3="8.85126682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.15977639" y3="0.47137468" z3="9.73185419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.76417781" y3="0.36889882" z3="8.06104752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.32690221" y3="1.68557836" z3="9.13264335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.28663864" y3="1.94027847" z3="8.37186807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.59748609" y3="2.54476738" z3="7.50116821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.01267943" y3="2.66209987" z3="9.16716024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.05383862" y3="1.12624322" z3="7.96567626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.32377156" y3="0.39727273" z3="7.18005682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.67855899" y3="0.53951203" z3="8.82304304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.95667344" y3="2.04487705" z3="7.44653633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.12669295" y3="2.75506578" z3="6.45923799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19661117" y3="2.32939103" z3="8.21923849">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.2707,-1.8766,3.065;-.1013,-1.3519,2.1054;-.1527,-2.9603,2.8824;.532,-1.5665,3.7592;-1.6432,-1.5476,3.6457;-1.7828,-2.0777,4.6037;-2.4364,-1.9335,2.9773;-1.865,-.0515,3.8732;-1.8896,.4674,2.893;-.9976,.3627,4.4222;-3.1414,.2544,4.6654;-4.014,-.1841,4.1485;-3.2959,1.3464,4.7398;-3.0989,-.3472,6.0745;-2.0185,-.2372,8.3616;-2.7347,-1.0595,8.5398;-2.1756,.4965,9.1849;-.5781,-.7662,8.5016;-.4451,-1.2061,9.5122;.1228,.09,8.4437;-.1625,-1.7995,7.4514;.8932,-2.0898,7.633;-.1935,-1.3244,6.4526;-1.036,-3.0545,7.4198;-2.0592,-2.7705,7.1121;-1.1122,-3.4725,8.4438;-.4922,-4.1265,6.4776;.5165,-4.4644,6.7844;-1.1516,-5.0125,6.4479;-.4113,-3.7387,5.4463;-3.7602,-1.3903,6.2953;-2.3439,.3646,7.0265;-1.6815,1.1583,6.6573;-7.449,1.0742,8.8513;-7.1598,.4714,9.7319;-7.7642,.3689,8.061;-8.3269,1.6856,9.1326;-6.2866,1.9403,8.3719;-6.5975,2.5448,7.5012;-6.0127,2.6621,9.1672;-5.0538,1.1262,7.9657;-5.3238,.3973,7.1801;-4.6786,.5395,8.823;-3.9567,2.0449,7.4465;-4.1267,2.7551,6.4592;-3.1966,2.3294,8.2192;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728026512361</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">0.001457917058 0.000193055130 0.022574881048 0.008510208632</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="132">-0.003942399 0.000136303 0.000205575 0.000249619 0.000293666 0.000421778 0.000874403 0.001118104 0.001262407 0.001503689 0.001551370 0.002577000 0.002801614 0.003178187 0.003226654 0.003668072 0.004293319 0.005601054 0.006417502 0.006981770 0.007517786 0.010436003 0.012151091 0.014394869 0.018114877 0.019696921 0.021766268 0.024854482 0.025882293 0.027200563 0.029066790 0.030056459 0.031128749 0.032084466 0.039687836 0.040230108 0.040993099 0.043304915 0.047724020 0.049239053 0.050304532 0.050593670 0.050746876 0.051370879 0.052170495 0.053179374 0.055094507 0.058649369 0.064327375 0.065861716 0.067676531 0.072260284 0.074015817 0.075189448 0.077165290 0.077522996 0.080024115 0.080702007 0.082374810 0.085207036 0.087973045 0.098758379 0.104470706 0.107052267 0.111131629 0.112192413 0.113110114 0.114106011 0.120402722 0.124386845 0.129644275 0.135196774 0.142565667 0.144222831 0.150279874 0.153357393 0.157497893 0.160755433 0.168418631 0.171732444 0.177072361 0.183150695 0.186851569 0.203266307 0.210594457 0.215729302 0.218153370 0.236051974 0.248827730 0.257591932 0.306018693 0.312675803 0.335674360 0.368598325 0.406150703 0.465683575 0.520440753 0.528928247 0.558535141 0.581025551 0.605391629 0.634528280 0.681491411 0.731167690 0.735726813 0.756943538 0.760261028 0.762089167 0.767851071 0.774830158 0.780497270 0.785482266 0.786089944 0.794083469 0.808697049 0.811415868 0.817977524 0.837371778 0.846904416 0.855806967 0.856425648 0.862446034 0.879433192 0.886969745 0.903548279 0.911398563 0.919624766 0.920546988 0.924659916 0.983397497 1.377018579 1.451554103</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="-0.27512602" y3="-1.88237667" z3="3.06019654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.1035518" y3="-1.35842546" z3="2.100686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.16472845" y3="-2.96679387" z3="2.87695683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.5305381" y3="-1.57814945" z3="3.75348112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.6448036" y3="-1.54498936" z3="3.64271699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.78781501" y3="-2.07726564" z3="4.59888296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.44121043" y3="-1.92293577" z3="2.97369885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.85624846" y3="-0.04798546" z3="3.87503293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.87514158" y3="0.47469994" z3="2.89689587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.9871186" y3="0.35830545" z3="4.4273897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.13253829" y3="0.2637343" z3="4.66506475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.00626098" y3="-0.16949675" z3="4.14568168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.28236738" y3="1.35607848" z3="4.74288715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.09448938" y3="-0.33981221" z3="6.07240697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.02202833" y3="-0.22778188" z3="8.36391824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.7378127" y3="-1.04998058" z3="8.54344398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17569308" y3="0.50483483" z3="9.18853581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.58156257" y3="-0.75748928" z3="8.49707169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.44401535" y3="-1.19543702" z3="9.50785526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.1194027" y3="0.09827374" z3="8.43437135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.17131008" y3="-1.79339612" z3="7.4472429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.88511006" y3="-2.08309653" z3="7.62438149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.20669398" y3="-1.32103436" z3="6.44733631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.0450781" y3="-3.04830817" z3="7.42314439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.06887601" y3="-2.764735" z3="7.11745896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.11811046" y3="-3.46258079" z3="8.44882459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.50507849" y3="-4.12389229" z3="6.48280872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.502927" y3="-4.46418437" z3="6.78933902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.16724123" y3="-5.00795102" z3="6.45567203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.42424572" y3="-3.73855153" z3="5.45050129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.74990333" y3="-1.38607483" z3="6.28946992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.35222107" y3="0.37907143" z3="7.03176748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.68379291" y3="1.16804925" z3="6.66209031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.4429842" y3="1.06399043" z3="8.84782564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.15776807" y3="0.47107928" z3="9.73656146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.75062264" y3="0.34939559" z3="8.06280518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.32480448" y3="1.67515364" z3="9.11705709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.28008953" y3="1.92821909" z3="8.36684899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.58664655" y3="2.5234687" z3="7.48836319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.01184519" y3="2.65807413" z3="9.15657378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.04465564" y3="1.11245689" z3="7.97460488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.31308479" y3="0.37469785" z3="7.19705526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.67225258" y3="0.53595021" z3="8.84049133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.94529888" y3="2.02614634" z3="7.44749022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.12214628" y3="2.73635434" z3="6.4592372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19468445" y3="2.32514676" z3="8.22576195">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.2751,-1.8824,3.0602;-.1036,-1.3584,2.1007;-.1647,-2.9668,2.877;.5305,-1.5781,3.7535;-1.6448,-1.545,3.6427;-1.7878,-2.0773,4.5989;-2.4412,-1.9229,2.9737;-1.8562,-.048,3.875;-1.8751,.4747,2.8969;-.9871,.3583,4.4274;-3.1325,.2637,4.6651;-4.0063,-.1695,4.1457;-3.2824,1.3561,4.7429;-3.0945,-.3398,6.0724;-2.022,-.2278,8.3639;-2.7378,-1.05,8.5434;-2.1757,.5048,9.1885;-.5816,-.7575,8.4971;-.444,-1.1954,9.5079;.1194,.0983,8.4344;-.1713,-1.7934,7.4472;.8851,-2.0831,7.6244;-.2067,-1.321,6.4473;-1.0451,-3.0483,7.4231;-2.0689,-2.7647,7.1175;-1.1181,-3.4626,8.4488;-.5051,-4.1239,6.4828;.5029,-4.4642,6.7893;-1.1672,-5.008,6.4557;-.4242,-3.7386,5.4505;-3.7499,-1.3861,6.2895;-2.3522,.3791,7.0318;-1.6838,1.168,6.6621;-7.443,1.064,8.8478;-7.1578,.4711,9.7366;-7.7506,.3494,8.0628;-8.3248,1.6752,9.1171;-6.2801,1.9282,8.3668;-6.5866,2.5235,7.4884;-6.0118,2.6581,9.1566;-5.0447,1.1125,7.9746;-5.3131,.3747,7.1971;-4.6723,.536,8.8405;-3.9453,2.0261,7.4475;-4.1221,2.7364,6.4592;-3.1947,2.3251,8.2258;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728049355721</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">0.000587873591 0.000111767890 0.024402305501 0.008510346134</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="132">-0.003992289 0.000133286 0.000146027 0.000254247 0.000293835 0.000420611 0.000870050 0.001117990 0.001262924 0.001504294 0.001552094 0.002578508 0.002801644 0.003178271 0.003226918 0.003670586 0.004292535 0.005603261 0.006418418 0.006983438 0.007520661 0.010436127 0.012146449 0.014394938 0.018115739 0.019700625 0.021766120 0.024855761 0.025882593 0.027200451 0.029067102 0.030056367 0.031130525 0.032084166 0.039687710 0.040229291 0.040993542 0.043301928 0.047723412 0.049236863 0.050304445 0.050594147 0.050747073 0.051369935 0.052170461 0.053178371 0.055093472 0.058649401 0.064326322 0.065861838 0.067676529 0.072259083 0.074015488 0.075187544 0.077164404 0.077523115 0.080022888 0.080701332 0.082374983 0.085206865 0.087972306 0.098757231 0.104470283 0.107052513 0.111131655 0.112192285 0.113110079 0.114105904 0.120403063 0.124386834 0.129644240 0.135196638 0.142565682 0.144221404 0.150279165 0.153357085 0.157497362 0.160754269 0.168418910 0.171733111 0.177072323 0.183150737 0.186851045 0.203258629 0.210591148 0.215731399 0.218153039 0.236048864 0.248805268 0.257594574 0.306018845 0.312675591 0.335674591 0.368598179 0.406150229 0.465683696 0.520439376 0.528926440 0.558535102 0.581025472 0.605390114 0.634528294 0.681488681 0.731168832 0.735726914 0.756943547 0.760261126 0.762088867 0.767850690 0.774828216 0.780497277 0.785481884 0.786089300 0.794082846 0.808695026 0.811402781 0.817976527 0.837371773 0.846899927 0.855803331 0.856424567 0.862446135 0.879421856 0.886968786 0.903548602 0.911397705 0.919624850 0.920546803 0.924656774 0.983386087 1.376982927 1.451554633</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="-0.28071635" y3="-1.89037048" z3="3.05512812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.10511177" y3="-1.36552515" z3="2.09691105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.17964297" y3="-2.97520922" z3="2.8691785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.52781472" y3="-1.594835" z3="3.74882541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.64734781" y3="-1.5430064" z3="3.63876416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.7954611" y3="-2.0775922" z3="4.59289637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.44696268" y3="-1.91137208" z3="2.96819895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.84609512" y3="-0.04502733" z3="3.87639915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.85857501" y3="0.48164341" z3="2.90027525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.97457629" y3="0.35179293" z3="4.43215211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.12138931" y3="0.27455851" z3="4.66505228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.99724662" y3="-0.15237076" z3="4.1440419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.26453424" y3="1.36760124" z3="4.74444928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.08779607" y3="-0.33064422" z3="6.07128574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.02087294" y3="-0.21828121" z3="8.36607344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.73759175" y3="-1.03933077" z3="8.54718541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17079206" y3="0.51408679" z3="9.19141546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.58096665" y3="-0.75074601" z3="8.49383329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.43992555" y3="-1.18731379" z3="9.50478869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.12135869" y3="0.10361847" z3="8.42659508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.17752995" y3="-1.78942149" z3="7.44406967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.87931172" y3="-2.08042543" z3="7.61672864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.21676785" y3="-1.31908125" z3="6.44326259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.0536776" y3="-3.04287871" z3="7.42696194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.07777928" y3="-2.75796581" z3="7.12369994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.12363363" y3="-3.45384648" z3="8.45418672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.51964298" y3="-4.12229633" z3="6.48770494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.48879936" y3="-4.46339128" z3="6.79079237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.18337584" y3="-5.00505007" z3="6.46615627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.44274651" y3="-3.74050178" z3="5.45400617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.74016684" y3="-1.37937824" z3="6.28450819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.35343918" y3="0.39165768" z3="7.03571959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.68332819" y3="1.17982652" z3="6.66711281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.43955207" y3="1.04959806" z3="8.84509486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.15589186" y3="0.4676465" z3="9.74167186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.7382227" y3="0.32499329" z3="8.06599023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.32676367" y3="1.65787953" z3="9.10297397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.27924548" y3="1.91603395" z3="8.36127545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.58452496" y3="2.50105537" z3="7.47551537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.01893892" y3="2.65510975" z3="9.14499638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.03759542" y3="1.10353727" z3="7.98232108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.29940842" y3="0.35638395" z3="7.21132061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.66598505" y3="0.5377975" z3="8.85559359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.94004242" y3="2.01803239" z3="7.45039593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.12241927" y3="2.72676778" z3="6.46129673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19497092" y3="2.32669683" z3="8.23108269">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.2807,-1.8904,3.0551;-.1051,-1.3655,2.0969;-.1796,-2.9752,2.8692;.5278,-1.5948,3.7488;-1.6473,-1.543,3.6388;-1.7955,-2.0776,4.5929;-2.447,-1.9114,2.9682;-1.8461,-.045,3.8764;-1.8586,.4816,2.9003;-.9746,.3518,4.4322;-3.1214,.2746,4.6651;-3.9972,-.1524,4.144;-3.2645,1.3676,4.7444;-3.0878,-.3306,6.0713;-2.0209,-.2183,8.3661;-2.7376,-1.0393,8.5472;-2.1708,.5141,9.1914;-.581,-.7507,8.4938;-.4399,-1.1873,9.5048;.1214,.1036,8.4266;-.1775,-1.7894,7.4441;.8793,-2.0804,7.6167;-.2168,-1.3191,6.4433;-1.0537,-3.0429,7.427;-2.0778,-2.758,7.1237;-1.1236,-3.4538,8.4542;-.5196,-4.1223,6.4877;.4888,-4.4634,6.7908;-1.1834,-5.0051,6.4662;-.4427,-3.7405,5.454;-3.7402,-1.3794,6.2845;-2.3534,.3917,7.0357;-1.6833,1.1798,6.6671;-7.4396,1.0496,8.8451;-7.1559,.4676,9.7417;-7.7382,.325,8.066;-8.3268,1.6579,9.103;-6.2792,1.916,8.3613;-6.5845,2.5011,7.4755;-6.0189,2.6551,9.145;-5.0376,1.1035,7.9823;-5.2994,.3564,7.2113;-4.666,.5378,8.8556;-3.94,2.018,7.4504;-4.1224,2.7268,6.4613;-3.195,2.3267,8.2311;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728072783615</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">0.000887507451 0.000137275443 0.028079299129 0.008507957419</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="132">-0.004106739 0.000145781 0.000198995 0.000259518 0.000293751 0.000420971 0.000863410 0.001118053 0.001263023 0.001505037 0.001552230 0.002578800 0.002802489 0.003184264 0.003231013 0.003670289 0.004295256 0.005607962 0.006422202 0.006994675 0.007531495 0.010436525 0.012147328 0.014396745 0.018116204 0.019701260 0.021766311 0.024855998 0.025882957 0.027200597 0.029067023 0.030058484 0.031132409 0.032084847 0.039687835 0.040230411 0.040993675 0.043305808 0.047724485 0.049239648 0.050304379 0.050594325 0.050746991 0.051370275 0.052170873 0.053178183 0.055092756 0.058651386 0.064326709 0.065861970 0.067678607 0.072259508 0.074015066 0.075192897 0.077165017 0.077523276 0.080024027 0.080701156 0.082374946 0.085211269 0.087974678 0.098759924 0.104471758 0.107052684 0.111131640 0.112192192 0.113110060 0.114106219 0.120403145 0.124387252 0.129644346 0.135197116 0.142565797 0.144221270 0.150279930 0.153356977 0.157497397 0.160754101 0.168420752 0.171733632 0.177072492 0.183150886 0.186852816 0.203255855 0.210590326 0.215736969 0.218155222 0.236051164 0.248795224 0.257597583 0.306019723 0.312676558 0.335675310 0.368603673 0.406151419 0.465684130 0.520439305 0.528927628 0.558536041 0.581026984 0.605390028 0.634528396 0.681488871 0.731170621 0.735726945 0.756943686 0.760261545 0.762090326 0.767850661 0.774828112 0.780497616 0.785481897 0.786089231 0.794084447 0.808695209 0.811402127 0.817977138 0.837371765 0.846900064 0.855804212 0.856424718 0.862446220 0.879420786 0.886968742 0.903548805 0.911397756 0.919624897 0.920546707 0.924657192 0.983386660 1.377009984 1.451557244</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="-0.28626455" y3="-1.89969876" z3="3.05262596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.10568689" y3="-1.3750188" z3="2.09512779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.19449135" y3="-2.98517562" z3="2.86520972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.52448809" y3="-1.61213385" z3="3.74711467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.65016186" y3="-1.54164415" z3="3.63618233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.80355863" y3="-2.07637066" z3="4.589477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.45246418" y3="-1.90221768" z3="2.96457858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.83660151" y3="-0.04232939" z3="3.87583749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.84407124" y3="0.48584154" z3="2.90043225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.9622407" y3="0.34656632" z3="4.43281441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.10971846" y3="0.28669839" z3="4.66437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.98862424" y3="-0.13367562" z3="4.14318839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.24529426" y3="1.38059141" z3="4.74415071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.07936164" y3="-0.31960882" z3="6.0699923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.01540616" y3="-0.20939101" z3="8.36648617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.73433246" y3="-1.02814466" z3="8.5491213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.16107235" y3="0.52348107" z3="9.1920129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.57706681" y3="-0.74701468" z3="8.4910782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.43495451" y3="-1.18252708" z3="9.50234811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.1282058" y3="0.10466393" z3="8.42062595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.18022552" y3="-1.78901245" z3="7.44201113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.87606316" y3="-2.08351482" z3="7.6123162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.22047847" y3="-1.32030689" z3="6.4404251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.06121606" y3="-3.03914939" z3="7.42948111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.08464676" y3="-2.75043496" z3="7.12741634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.13068138" y3="-3.44780074" z3="8.45772915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.53383472" y3="-4.12262914" z3="6.4911696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.47323407" y3="-4.46948092" z3="6.79399506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.20313029" y3="-5.00172295" z3="6.47125196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.4557003" y3="-3.74210458" z3="5.45671417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.73052812" y3="-1.3696615" z3="6.28025108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34867362" y3="0.40246749" z3="7.03710183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.67954166" y3="1.19239435" z3="6.67069042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.43812426" y3="1.03184332" z3="8.84317016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.1536568" y3="0.46103737" z3="9.74662226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.72523216" y3="0.29691399" z3="8.06917667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.33287722" y3="1.63358709" z3="9.09059514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.28375194" y3="1.90528283" z3="8.35759064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.59033002" y3="2.47997426" z3="7.46565238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.03403828" y3="2.6532895" z3="9.13630752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.03314614" y3="1.10128842" z3="7.99047555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28576732" y3="0.34467686" z3="7.22568341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.65914039" y3="0.5471858" z3="8.87033576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.94185464" y3="2.0208562" z3="7.4536245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.13156845" y3="2.72706712" z3="6.4637205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19644361" y3="2.33551806" z3="8.23160633">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.2863,-1.8997,3.0526;-.1057,-1.375,2.0951;-.1945,-2.9852,2.8652;.5245,-1.6121,3.7471;-1.6502,-1.5416,3.6362;-1.8036,-2.0764,4.5895;-2.4525,-1.9022,2.9646;-1.8366,-.0423,3.8758;-1.8441,.4858,2.9004;-.9622,.3466,4.4328;-3.1097,.2867,4.6644;-3.9886,-.1337,4.1432;-3.2453,1.3806,4.7442;-3.0794,-.3196,6.07;-2.0154,-.2094,8.3665;-2.7343,-1.0281,8.5491;-2.1611,.5235,9.192;-.5771,-.747,8.4911;-.435,-1.1825,9.5023;.1282,.1047,8.4206;-.1802,-1.789,7.442;.8761,-2.0835,7.6123;-.2205,-1.3203,6.4404;-1.0612,-3.0391,7.4295;-2.0846,-2.7504,7.1274;-1.1307,-3.4478,8.4577;-.5338,-4.1226,6.4912;.4732,-4.4695,6.794;-1.2031,-5.0017,6.4713;-.4557,-3.7421,5.4567;-3.7305,-1.3697,6.2803;-2.3487,.4025,7.0371;-1.6795,1.1924,6.6707;-7.4381,1.0318,8.8432;-7.1537,.461,9.7466;-7.7252,.2969,8.0692;-8.3329,1.6336,9.0906;-6.2838,1.9053,8.3576;-6.5903,2.48,7.4657;-6.034,2.6533,9.1363;-5.0331,1.1013,7.9905;-5.2858,.3447,7.2257;-4.6591,.5472,8.8703;-3.9419,2.0209,7.4536;-4.1316,2.7271,6.4637;-3.1964,2.3355,8.2316;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728088014724</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">0.000544596036 0.000085901190 0.026660360076 0.008513366741</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="132">-0.004103698 0.000128192 0.000154110 0.000256533 0.000298722 0.000430468 0.000878196 0.001118116 0.001269259 0.001510867 0.001555665 0.002578908 0.002802364 0.003191560 0.003233310 0.003670119 0.004295159 0.005607044 0.006420958 0.006997385 0.007534172 0.010436893 0.012147277 0.014396111 0.018116064 0.019698654 0.021766500 0.024855765 0.025883439 0.027200587 0.029066969 0.030058228 0.031131563 0.032084562 0.039687920 0.040230526 0.040993803 0.043305029 0.047724152 0.049239031 0.050304116 0.050594026 0.050746389 0.051370101 0.052170915 0.053177723 0.055092081 0.058650608 0.064324893 0.065861993 0.067678122 0.072259579 0.074013279 0.075191051 0.077164675 0.077521411 0.080023609 0.080701107 0.082373336 0.085208893 0.087973678 0.098759618 0.104471176 0.107052366 0.111131590 0.112192161 0.113110038 0.114105907 0.120403099 0.124386673 0.129644241 0.135196793 0.142565986 0.144221043 0.150279636 0.153356672 0.157495913 0.160753863 0.168419466 0.171733566 0.177071210 0.183150583 0.186854093 0.203251820 0.210589305 0.215737760 0.218154823 0.236048986 0.248771373 0.257598771 0.306020618 0.312677076 0.335675504 0.368600312 0.406151942 0.465684524 0.520439102 0.528927972 0.558536362 0.581027333 0.605389131 0.634528306 0.681488859 0.731169495 0.735726898 0.756943731 0.760261615 0.762090593 0.767850581 0.774827138 0.780497686 0.785481664 0.786089123 0.794084681 0.808695205 0.811399609 0.817977091 0.837371737 0.846899419 0.855804312 0.856424559 0.862446096 0.879418956 0.886968142 0.903548824 0.911397527 0.919624823 0.920546326 0.924656695 0.983385687 1.377009713 1.451557521</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="-0.29267544" y3="-1.90920177" z3="3.0521458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.10425158" y3="-1.38326227" z3="2.09680002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.2111081" y3="-2.99499667" z3="2.8615794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.51898889" y3="-1.63191826" z3="3.74981814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.65467458" y3="-1.53966787" z3="3.63303122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.81623591" y3="-2.07567868" z3="4.5843151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.45859488" y3="-1.89045156" z3="2.95810715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.82765377" y3="-0.0392249" z3="3.87660435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.82958402" y3="0.49169236" z3="2.90267408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.95028493" y3="0.34047127" z3="4.43541944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.09853467" y3="0.29896721" z3="4.66511048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.98045645" y3="-0.1146634" z3="4.14357604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.22657723" y3="1.39364903" z3="4.74623411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.07150671" y3="-0.30856112" z3="6.06992265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.010765" y3="-0.20000268" z3="8.36823014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.73155894" y3="-1.01674035" z3="8.55254093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.15156815" y3="0.53279704" z3="9.19448543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.57374933" y3="-0.74239179" z3="8.4874455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.428827" y3="-1.17682456" z3="9.49878176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.13403497" y3="0.10684727" z3="8.41270577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.18469685" y3="-1.78755491" z3="7.43852694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.87202846" y3="-2.08322585" z3="7.60355967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.2297789" y3="-1.32136728" z3="6.43600322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.06739813" y3="-3.03643215" z3="7.43424758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.09198743" y3="-2.74665342" z3="7.13782106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.13043124" y3="-3.44272638" z3="8.46371531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.54803084" y3="-4.1223397" z3="6.49433187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.46250246" y3="-4.46518565" z3="6.78707329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.21474253" y3="-5.00273488" z3="6.48505313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.48236066" y3="-3.74625213" z3="5.45795877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.72091913" y3="-1.36010133" z3="6.27743552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34602029" y3="0.41513888" z3="7.04063535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.6759781" y3="1.20486145" z3="6.67568627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.43581905" y3="1.01472419" z3="8.83867391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.15070051" y3="0.45135073" z3="9.74629246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.714401" y3="0.27348302" z3="8.06827128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.33590032" y3="1.61068818" z3="9.07950159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.28627257" y3="1.89408767" z3="8.35203794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.593227" y3="2.46035772" z3="7.45505376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.04582483" y3="2.64913493" z3="9.12668809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.02819066" y3="1.09738985" z3="7.99556773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.27234526" y3="0.33342295" z3="7.23536356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.65423" y3="0.55234647" z3="8.88083917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.94015863" y3="2.02006811" z3="7.45638079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.13484343" y3="2.72568779" z3="6.46646509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19865956" y3="2.34144965" z3="8.23517737">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.2927,-1.9092,3.0521;-.1043,-1.3833,2.0968;-.2111,-2.995,2.8616;.519,-1.6319,3.7498;-1.6547,-1.5397,3.633;-1.8162,-2.0757,4.5843;-2.4586,-1.8905,2.9581;-1.8277,-.0392,3.8766;-1.8296,.4917,2.9027;-.9503,.3405,4.4354;-3.0985,.299,4.6651;-3.9805,-.1147,4.1436;-3.2266,1.3936,4.7462;-3.0715,-.3086,6.0699;-2.0108,-.2,8.3682;-2.7316,-1.0167,8.5525;-2.1516,.5328,9.1945;-.5737,-.7424,8.4874;-.4288,-1.1768,9.4988;.134,.1068,8.4127;-.1847,-1.7876,7.4385;.872,-2.0832,7.6036;-.2298,-1.3214,6.436;-1.0674,-3.0364,7.4342;-2.092,-2.7467,7.1378;-1.1304,-3.4427,8.4637;-.548,-4.1223,6.4943;.4625,-4.4652,6.7871;-1.2147,-5.0027,6.4851;-.4824,-3.7463,5.458;-3.7209,-1.3601,6.2774;-2.346,.4151,7.0406;-1.676,1.2049,6.6757;-7.4358,1.0147,8.8387;-7.1507,.4514,9.7463;-7.7144,.2735,8.0683;-8.3359,1.6107,9.0795;-6.2863,1.8941,8.352;-6.5932,2.4604,7.4551;-6.0458,2.6491,9.1267;-5.0282,1.0974,7.9956;-5.2723,.3334,7.2354;-4.6542,.5523,8.8808;-3.9402,2.0201,7.4564;-4.1348,2.7257,6.4665;-3.1987,2.3414,8.2352;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728098439733</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">0.000498241061 0.000126930991 0.029952127827 0.008519909392</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="132">-0.004109938 -0.000008919 0.000164193 0.000284900 0.000339979 0.000429010 0.000878154 0.001122060 0.001291620 0.001516325 0.001559217 0.002585881 0.002805547 0.003213179 0.003233221 0.003681054 0.004295153 0.005610981 0.006420990 0.006997323 0.007534039 0.010436830 0.012148466 0.014396171 0.018117339 0.019700689 0.021766636 0.024855531 0.025883333 0.027200579 0.029066952 0.030058345 0.031132833 0.032084447 0.039687908 0.040230579 0.040993898 0.043304965 0.047723990 0.049239220 0.050303878 0.050594010 0.050745798 0.051370184 0.052171436 0.053177350 0.055091015 0.058650643 0.064324077 0.065862109 0.067678467 0.072259813 0.074012137 0.075190816 0.077164507 0.077520216 0.080022963 0.080700563 0.082373359 0.085209599 0.087976122 0.098759596 0.104471273 0.107052374 0.111131915 0.112191955 0.113109978 0.114105920 0.120403440 0.124386332 0.129644192 0.135196671 0.142567972 0.144220889 0.150279382 0.153356445 0.157495132 0.160754435 0.168419929 0.171734493 0.177070537 0.183150378 0.186859819 0.203249661 0.210593879 0.215748430 0.218153493 0.236051587 0.248762356 0.257608503 0.306028652 0.312681895 0.335682128 0.368599805 0.406159046 0.465688357 0.520440580 0.528941923 0.558544736 0.581030248 0.605388943 0.634528311 0.681488923 0.731171575 0.735726983 0.756944064 0.760266915 0.762096185 0.767850573 0.774827629 0.780498393 0.785481694 0.786089261 0.794098540 0.808695736 0.811399209 0.817981094 0.837372117 0.846901258 0.855806391 0.856424720 0.862446184 0.879420061 0.886969202 0.903549847 0.911397411 0.919625034 0.920546853 0.924656693 0.983390146 1.377008885 1.451557596</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="-0.29505039" y3="-1.91038868" z3="3.05129549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.09869956" y3="-1.38059514" z3="2.09970868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.21960222" y3="-2.99542638" z3="2.85534577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.51486076" y3="-1.64222111" z3="3.75446257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.65717809" y3="-1.5353498" z3="3.62737624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.82685796" y3="-2.07496661" z3="4.57517585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.45987456" y3="-1.87751675" z3="2.94668885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.82227738" y3="-0.03539631" z3="3.87763728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.82006209" y3="0.50010581" z3="2.90629386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.94388991" y3="0.3370632" z3="4.43953403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.09220004" y3="0.30545695" z3="4.66590951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.97482445" y3="-0.10515406" z3="4.14369725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.21773657" y3="1.39996187" z3="4.74865191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.06665243" y3="-0.30309125" z3="6.06995214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.00769455" y3="-0.19404579" z3="8.36957912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.72935342" y3="-1.00936922" z3="8.55645073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.14437908" y3="0.53910788" z3="9.19605716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.57130257" y3="-0.73902604" z3="8.48357208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.42284586" y3="-1.17169855" z3="9.49516076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.13757229" y3="0.1087813" z3="8.40402623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.18878256" y3="-1.78707102" z3="7.43513726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.8685764" y3="-2.08355817" z3="7.59532917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.23857329" y3="-1.32315557" z3="6.43161713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.0733603" y3="-3.03483199" z3="7.43847649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.09902504" y3="-2.74356411" z3="7.14672015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.131431" y3="-3.43931037" z3="8.46921234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.56142726" y3="-4.12340458" z3="6.49757441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.44872745" y3="-4.47297636" z3="6.78861815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.23437986" y3="-5.00045188" z3="6.48964346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.49584689" y3="-3.74637168" z3="5.46066119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.7141712" y3="-1.35589494" z3="6.2758285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34581513" y3="0.42271195" z3="7.04327767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.67476528" y3="1.21179003" z3="6.67846536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.43252165" y3="1.00442915" z3="8.8364814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.14880742" y3="0.46197011" z3="9.75903494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.69695972" y3="0.24353089" z3="8.07737641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.34144748" y3="1.59708822" z3="9.05657243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.28739138" y3="1.88548403" z3="8.34318976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.59362785" y3="2.4351252" z3="7.43454942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.05716502" y3="2.65546782" z3="9.10763093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.02124941" y3="1.092173" z3="8.00661238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.25677593" y3="0.31303736" z3="7.25743087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.64655429" y3="0.56419016" z3="8.90355238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93724244" y3="2.01520893" z3="7.45798472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.13981318" y3="2.71679271" z3="6.46578425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19609101" y3="2.34581603" z3="8.23455158">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.2951,-1.9104,3.0513;-.0987,-1.3806,2.0997;-.2196,-2.9954,2.8553;.5149,-1.6422,3.7545;-1.6572,-1.5353,3.6274;-1.8269,-2.075,4.5752;-2.4599,-1.8775,2.9467;-1.8223,-.0354,3.8776;-1.8201,.5001,2.9063;-.9439,.3371,4.4395;-3.0922,.3055,4.6659;-3.9748,-.1052,4.1437;-3.2177,1.4,4.7487;-3.0667,-.3031,6.07;-2.0077,-.194,8.3696;-2.7294,-1.0094,8.5565;-2.1444,.5391,9.1961;-.5713,-.739,8.4836;-.4228,-1.1717,9.4952;.1376,.1088,8.404;-.1888,-1.7871,7.4351;.8686,-2.0836,7.5953;-.2386,-1.3232,6.4316;-1.0734,-3.0348,7.4385;-2.099,-2.7436,7.1467;-1.1314,-3.4393,8.4692;-.5614,-4.1234,6.4976;.4487,-4.473,6.7886;-1.2344,-5.0005,6.4896;-.4958,-3.7464,5.4607;-3.7142,-1.3559,6.2758;-2.3458,.4227,7.0433;-1.6748,1.2118,6.6785;-7.4325,1.0044,8.8365;-7.1488,.462,9.759;-7.697,.2435,8.0774;-8.3414,1.5971,9.0566;-6.2874,1.8855,8.3432;-6.5936,2.4351,7.4345;-6.0572,2.6555,9.1076;-5.0212,1.0922,8.0066;-5.2568,.313,7.2574;-4.6466,.5642,8.9036;-3.9372,2.0152,7.458;-4.1398,2.7168,6.4658;-3.1961,2.3458,8.2346;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728096824117</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">0.002571572814 0.000428582786 0.027471726749 0.008508536074</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="132">-0.004138666 -0.000525963 0.000163234 0.000285094 0.000428686 0.000832983 0.000942344 0.001121354 0.001320898 0.001547483 0.001562456 0.002590487 0.002874113 0.003232892 0.003295716 0.003705964 0.004296070 0.005617467 0.006423637 0.007002707 0.007534876 0.010437983 0.012153972 0.014396350 0.018124557 0.019707994 0.021766988 0.024855447 0.025889270 0.027200767 0.029066950 0.030058413 0.031134693 0.032084640 0.039687879 0.040231612 0.040995697 0.043304918 0.047723984 0.049240007 0.050304483 0.050594664 0.050746040 0.051370532 0.052172433 0.053177729 0.055092727 0.058651016 0.064338527 0.065862205 0.067681360 0.072260369 0.074014623 0.075191833 0.077166382 0.077518206 0.080023996 0.080703066 0.082377022 0.085219584 0.087976820 0.098759588 0.104471614 0.107053663 0.111132689 0.112193980 0.113110544 0.114105782 0.120403827 0.124386535 0.129644787 0.135197352 0.142573377 0.144231447 0.150279893 0.153356442 0.157494298 0.160755126 0.168434963 0.171735994 0.177070309 0.183150246 0.186869783 0.203342723 0.210594430 0.215776572 0.218154698 0.236095501 0.249199474 0.257614434 0.306047821 0.312689886 0.335692042 0.368629862 0.406188351 0.465692305 0.520442586 0.529050120 0.558561513 0.581034954 0.605430684 0.634528379 0.681490441 0.731178031 0.735728091 0.756946048 0.760270439 0.762102813 0.767850917 0.774872948 0.780498917 0.785481652 0.786092017 0.794115317 0.808695742 0.811536224 0.817984762 0.837372122 0.846903496 0.855817559 0.856427054 0.862446515 0.879627347 0.886979979 0.903552443 0.911397305 0.919625526 0.920546751 0.924658101 0.983391968 1.377011549 1.451568535</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="-0.29950348" y3="-1.91893302" z3="3.05059644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.09463426" y3="-1.3880083" z3="2.10129395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.2331371" y3="-3.00433108" z3="2.85160669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.51025424" y3="-1.66000677" z3="3.75759334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.6607983" y3="-1.53345264" z3="3.62299559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.83880326" y3="-2.07375838" z3="4.56900301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.46409045" y3="-1.8672041" z3="2.93862221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.81424919" y3="-0.0323173" z3="3.87623147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.80733306" y3="0.50521073" z3="2.90600383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.93315625" y3="0.33248284" z3="4.43919826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.08221207" y3="0.31673399" z3="4.66511011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.96794053" y3="-0.08860526" z3="4.14347705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.20143484" y3="1.41221396" z3="4.7476326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.05854478" y3="-0.29246039" z3="6.06889795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.00058821" y3="-0.18304026" z3="8.36957128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.72423284" y3="-0.9958367" z3="8.55998456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.13271425" y3="0.55206854" z3="9.19501749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.56570352" y3="-0.73273452" z3="8.4798667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.4146373" y3="-1.16225382" z3="9.49238084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.14590708" y3="0.11230039" z3="8.3941496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.19183501" y3="-1.78618335" z3="7.43353991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.86527298" y3="-2.08589514" z3="7.58956964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.24486537" y3="-1.32582968" z3="6.42862119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.08113087" y3="-3.03064001" z3="7.4458284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.10702578" y3="-2.73600937" z3="7.15827054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.13489329" y3="-3.43167898" z3="8.47808173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.57863782" y3="-4.12371178" z3="6.50493556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.43278358" y3="-4.47305527" z3="6.78873675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.25218435" y3="-4.99950077" z3="6.50558863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.52099073" y3="-3.75103921" z3="5.46645081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.70558492" y3="-1.34584677" z3="6.27335527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.33986783" y3="0.43325464" z3="7.04340329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.67042453" y3="1.2244607" z3="6.67975119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.43104142" y3="0.98529948" z3="8.83213391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.1484975" y3="0.43449838" z3="9.74577227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.69674007" y3="0.23594341" z3="8.06904932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.3374019" y3="1.57282248" z3="9.06169028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.28805891" y3="1.87126512" z3="8.34302293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.59240486" y3="2.42071546" z3="7.43631624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.06418032" y3="2.63899235" z3="9.1081685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.0173056" y3="1.08745525" z3="8.0078768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.24625655" y3="0.30834533" z3="7.25997558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.64248918" y3="0.56270653" z3="8.90390342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.9381394" y3="2.01687018" z3="7.45971111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.1451269" y3="2.71844571" z3="6.46876018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19938986" y3="2.35070363" z3="8.23614183">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.2995,-1.9189,3.0506;-.0946,-1.388,2.1013;-.2331,-3.0043,2.8516;.5103,-1.66,3.7576;-1.6608,-1.5335,3.623;-1.8388,-2.0738,4.569;-2.4641,-1.8672,2.9386;-1.8142,-.0323,3.8762;-1.8073,.5052,2.906;-.9332,.3325,4.4392;-3.0822,.3167,4.6651;-3.9679,-.0886,4.1435;-3.2014,1.4122,4.7476;-3.0585,-.2925,6.0689;-2.0006,-.183,8.3696;-2.7242,-.9958,8.56;-2.1327,.5521,9.195;-.5657,-.7327,8.4799;-.4146,-1.1623,9.4924;.1459,.1123,8.3941;-.1918,-1.7862,7.4335;.8653,-2.0859,7.5896;-.2449,-1.3258,6.4286;-1.0811,-3.0306,7.4458;-2.107,-2.736,7.1583;-1.1349,-3.4317,8.4781;-.5786,-4.1237,6.5049;.4328,-4.4731,6.7887;-1.2522,-4.9995,6.5056;-.521,-3.751,5.4665;-3.7056,-1.3458,6.2734;-2.3399,.4333,7.0434;-1.6704,1.2245,6.6798;-7.431,.9853,8.8321;-7.1485,.4345,9.7458;-7.6967,.2359,8.069;-8.3374,1.5728,9.0617;-6.2881,1.8713,8.343;-6.5924,2.4207,7.4363;-6.0642,2.639,9.1082;-5.0173,1.0875,8.0079;-5.2463,.3083,7.26;-4.6425,.5627,8.9039;-3.9381,2.0169,7.4597;-4.1451,2.7184,6.4688;-3.1994,2.3507,8.2361;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728088958025</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">0.003090462835 0.000566745158 0.037260324915 0.008508766013</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="132">-0.004242950 -0.000805412 0.000163981 0.000285118 0.000431591 0.000852910 0.001084144 0.001212430 0.001315476 0.001548729 0.001628798 0.002590339 0.003122398 0.003232933 0.003584079 0.003773560 0.004297006 0.005617706 0.006443598 0.007060164 0.007551178 0.010454574 0.012159611 0.014415572 0.018134526 0.019711240 0.021766877 0.024855372 0.025909905 0.027200678 0.029066949 0.030058449 0.031134497 0.032084501 0.039687884 0.040232591 0.041002387 0.043304886 0.047723851 0.049239734 0.050305432 0.050594704 0.050745064 0.051370574 0.052173997 0.053180587 0.055094279 0.058652295 0.064416712 0.065862249 0.067686689 0.072261332 0.074015056 0.075196253 0.077174266 0.077521203 0.080049279 0.080713267 0.082387311 0.085226898 0.087977259 0.098759550 0.104471854 0.107053291 0.111134132 0.112211695 0.113111202 0.114108462 0.120404010 0.124387380 0.129644808 0.135197080 0.142574508 0.144293752 0.150279619 0.153356277 0.157493269 0.160756030 0.168498155 0.171736144 0.177084484 0.183150789 0.186871011 0.203632160 0.210760174 0.215819503 0.218157157 0.236103397 0.250600692 0.257615148 0.306073695 0.312689474 0.335694351 0.368999959 0.406230000 0.465692978 0.520528068 0.529478319 0.558567205 0.581034854 0.605603515 0.634528562 0.681491910 0.731183502 0.735728388 0.756948378 0.760270480 0.762104686 0.767850928 0.775125440 0.780499039 0.785481592 0.786092290 0.794116895 0.808701495 0.811881250 0.817986444 0.837372504 0.846903858 0.855866900 0.856428330 0.862446610 0.880288596 0.887025370 0.903552815 0.911397379 0.919625474 0.920547963 0.924668908 0.983400327 1.377029963 1.451578517</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="-0.30329991" y3="-1.92335361" z3="3.0520567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.09075904" y3="-1.3905459" z3="2.10551627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.24355259" y3="-3.00828798" z3="2.84935188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.50515608" y3="-1.67273038" z3="3.76343431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.66410647" y3="-1.53068563" z3="3.62018466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.84964907" y3="-2.07279965" z3="4.56374001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.46662703" y3="-1.85700565" z3="2.93138682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.80883197" y3="-0.02934955" z3="3.87749807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.79767779" y3="0.51073619" z3="2.90876136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.92630034" y3="0.32889123" z3="4.44234431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.07565318" y3="0.32530214" z3="4.66574335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.96262378" y3="-0.07620679" z3="4.14353866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.19063495" y3="1.42101579" z3="4.75021607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.05421287" y3="-0.28401183" z3="6.06877784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.99983681" y3="-0.17522816" z3="8.37086349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.72402009" y3="-0.98711911" z3="8.56220497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.12674447" y3="0.55798482" z3="9.19835721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.56573147" y3="-0.72854355" z3="8.47409305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41085736" y3="-1.1567561" z3="9.48663702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.14764055" y3="0.1144346" z3="8.38381685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.1983837" y3="-1.78509226" z3="7.42866718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85949083" y3="-2.08404054" z3="7.5797599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.25677466" y3="-1.32820628" z3="6.42238989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.08654808" y3="-3.02979657" z3="7.45033591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.11426428" y3="-2.73613963" z3="7.16955973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.13180364" y3="-3.42852341" z3="8.48387428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.59157564" y3="-4.12442628" z3="6.50762896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.42466027" y3="-4.46798455" z3="6.77968324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.26099455" y3="-5.00288272" z3="6.52104602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.54942383" y3="-3.75657026" z3="5.46673776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.69549218" y3="-1.34019917" z3="6.27126914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34469593" y3="0.44771815" z3="7.04845983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.6703381" y3="1.2339456" z3="6.68399806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.42533625" y3="0.97156612" z3="8.82701205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.14104872" y3="0.44047344" z3="9.75662631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.66954175" y3="0.19868308" z3="8.07084164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.3476637" y3="1.55117617" z3="9.03385397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.2873686" y3="1.86572275" z3="8.33790782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.59300669" y3="2.40693518" z3="7.42501343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.07295788" y3="2.64168879" z3="9.09993372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.01102226" y3="1.08541405" z3="8.01344444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.23511693" y3="0.29978141" z3="7.26951359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.63830013" y3="0.56776237" z3="8.91567458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.92944512" y3="2.01058685" z3="7.46216847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.14007729" y3="2.71365184" z3="6.47091342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19861742" y3="2.35347121" z3="8.24305202">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.3033,-1.9234,3.0521;-.0908,-1.3905,2.1055;-.2436,-3.0083,2.8494;.5052,-1.6727,3.7634;-1.6641,-1.5307,3.6202;-1.8496,-2.0728,4.5637;-2.4666,-1.857,2.9314;-1.8088,-.0293,3.8775;-1.7977,.5107,2.9088;-.9263,.3289,4.4423;-3.0757,.3253,4.6657;-3.9626,-.0762,4.1435;-3.1906,1.421,4.7502;-3.0542,-.284,6.0688;-1.9998,-.1752,8.3709;-2.724,-.9871,8.5622;-2.1267,.558,9.1984;-.5657,-.7285,8.4741;-.4109,-1.1568,9.4866;.1476,.1144,8.3838;-.1984,-1.7851,7.4287;.8595,-2.084,7.5798;-.2568,-1.3282,6.4224;-1.0865,-3.0298,7.4503;-2.1143,-2.7361,7.1696;-1.1318,-3.4285,8.4839;-.5916,-4.1244,6.5076;.4247,-4.468,6.7797;-1.261,-5.0029,6.521;-.5494,-3.7566,5.4667;-3.6955,-1.3402,6.2713;-2.3447,.4477,7.0485;-1.6703,1.2339,6.684;-7.4253,.9716,8.827;-7.141,.4405,9.7566;-7.6695,.1987,8.0708;-8.3477,1.5512,9.0339;-6.2874,1.8657,8.3379;-6.593,2.4069,7.425;-6.073,2.6417,9.0999;-5.011,1.0854,8.0134;-5.2351,.2998,7.2695;-4.6383,.5678,8.9157;-3.9294,2.0106,7.4622;-4.1401,2.7137,6.4709;-3.1986,2.3535,8.2431;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728085120199</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">0.003058799439 0.000576380688 0.027398807226 0.008515252950</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="132">-0.004384971 -0.001176080 0.000167147 0.000285776 0.000431791 0.000857082 0.001100965 0.001213568 0.001355289 0.001549647 0.001682025 0.002590000 0.003197944 0.003234682 0.003717534 0.004242992 0.004472548 0.005692531 0.006498951 0.007204038 0.007657830 0.010531113 0.012159304 0.014520831 0.018137754 0.019709515 0.021774971 0.024855262 0.025911081 0.027201786 0.029068060 0.030059414 0.031139760 0.032098218 0.039688141 0.040232773 0.041004988 0.043305628 0.047723873 0.049241373 0.050305015 0.050606373 0.050766219 0.051370455 0.052173645 0.053179398 0.055092949 0.058652356 0.064478544 0.065862059 0.067689641 0.072261525 0.074016793 0.075203072 0.077178651 0.077518642 0.080075066 0.080734215 0.082389824 0.085226654 0.087981324 0.098759568 0.104472404 0.107059976 0.111135231 0.112289162 0.113111786 0.114119436 0.120404714 0.124387228 0.129645326 0.135209813 0.142575820 0.144456979 0.150279355 0.153356621 0.157497630 0.160760188 0.168565619 0.171746505 0.177155630 0.183151707 0.186872836 0.203690586 0.211158151 0.215918489 0.218225717 0.236108261 0.251176116 0.257653794 0.306134160 0.312700373 0.335706480 0.370139188 0.406262577 0.465694128 0.520728867 0.530360149 0.558570576 0.581038560 0.605749663 0.634528632 0.681492034 0.731209208 0.735730105 0.756949331 0.760284719 0.762105496 0.767851438 0.775558934 0.780499003 0.785482548 0.786153345 0.794128870 0.808700979 0.812121314 0.817987198 0.837373176 0.846917235 0.855993078 0.856428286 0.862447745 0.880463305 0.887048348 0.903553334 0.911397216 0.919626376 0.920550253 0.924689392 0.983426968 1.377055204 1.451579047</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="-0.30529119" y3="-1.9266432" z3="3.05316709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.08476364" y3="-1.39196596" z3="2.10954994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.25201741" y3="-3.01125371" z3="2.84708561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.50139051" y3="-1.68402515" z3="3.76927247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.66600911" y3="-1.52670934" z3="3.61616346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.85990626" y3="-2.07046741" z3="4.55704987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.46762882" y3="-1.84501441" z3="2.92255504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.80209431" y3="-0.02546964" z3="3.87800514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.78646913" y3="0.51799403" z3="2.91127407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.91838072" y3="0.32561737" z3="4.44557237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.06764412" y3="0.3326364" z3="4.66613501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.95593424" y3="-0.06526073" z3="4.14349862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.17970565" y3="1.42831226" z3="4.75043358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.04760705" y3="-0.27871311" z3="6.06863056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.99387312" y3="-0.17041277" z3="8.37159587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.72008341" y3="-0.97992104" z3="8.56613984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.11792205" y3="0.5651241" z3="9.19769005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.56090851" y3="-0.72630102" z3="8.47142119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.40232879" y3="-1.15311779" z3="9.48388719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.15299731" y3="0.1155243" z3="8.376133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.20180874" y3="-1.78466827" z3="7.42504708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85703652" y3="-2.08404241" z3="7.56810298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.26848192" y3="-1.32923206" z3="6.41880498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.09136955" y3="-3.02835138" z3="7.45569426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.12091982" y3="-2.73350077" z3="7.18240625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.12841351" y3="-3.4256842" z3="8.49011167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.60598072" y3="-4.12488219" z3="6.51008016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.41327618" y3="-4.46904834" z3="6.77267847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.2763194" y3="-5.00318264" z3="6.53154759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.57419538" y3="-3.7579988" z3="5.46832959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.69251054" y3="-1.33428277" z3="6.26922582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.33626829" y3="0.44861503" z3="7.0475837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.66708517" y3="1.24158114" z3="6.68613097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.42535187" y3="0.95974759" z3="8.82297122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.14317945" y3="0.4277674" z3="9.74889666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.67577186" y3="0.1954221" z3="8.07021546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.33934302" y3="1.53994075" z3="9.03493089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.29127823" y3="1.85344672" z3="8.32875698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.59534507" y3="2.37953637" z3="7.40524587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.08707645" y3="2.64271577" z3="9.08133688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.00448215" y3="1.08005214" z3="8.02493224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.21627317" y3="0.2744102" z3="7.29427924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.62555986" y3="0.58394006" z3="8.94010166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93434311" y3="2.01553293" z3="7.46499015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.15281119" y3="2.71152291" z3="6.47165839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19593335" y3="2.36116575" z3="8.23856913">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.3053,-1.9266,3.0532;-.0848,-1.392,2.1095;-.252,-3.0113,2.8471;.5014,-1.684,3.7693;-1.666,-1.5267,3.6162;-1.8599,-2.0705,4.557;-2.4676,-1.845,2.9226;-1.8021,-.0255,3.878;-1.7865,.518,2.9113;-.9184,.3256,4.4456;-3.0676,.3326,4.6661;-3.9559,-.0653,4.1435;-3.1797,1.4283,4.7504;-3.0476,-.2787,6.0686;-1.9939,-.1704,8.3716;-2.7201,-.9799,8.5661;-2.1179,.5651,9.1977;-.5609,-.7263,8.4714;-.4023,-1.1531,9.4839;.153,.1155,8.3761;-.2018,-1.7847,7.425;.857,-2.084,7.5681;-.2685,-1.3292,6.4188;-1.0914,-3.0284,7.4557;-2.1209,-2.7335,7.1824;-1.1284,-3.4257,8.4901;-.606,-4.1249,6.5101;.4133,-4.469,6.7727;-1.2763,-5.0032,6.5315;-.5742,-3.758,5.4683;-3.6925,-1.3343,6.2692;-2.3363,.4486,7.0476;-1.6671,1.2416,6.6861;-7.4254,.9597,8.823;-7.1432,.4278,9.7489;-7.6758,.1954,8.0702;-8.3393,1.5399,9.0349;-6.2913,1.8534,8.3288;-6.5953,2.3795,7.4052;-6.0871,2.6427,9.0813;-5.0045,1.0801,8.0249;-5.2163,.2744,7.2943;-4.6256,.5839,8.9401;-3.9343,2.0155,7.465;-4.1528,2.7115,6.4717;-3.1959,2.3612,8.2386;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728060181408</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">0.004076608314 0.000774800463 0.032394661530 0.008510695607</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="132">-0.004431157 -0.001713588 0.000167128 0.000285660 0.000431165 0.000868254 0.001108386 0.001299735 0.001522870 0.001668247 0.001742481 0.002605061 0.003194277 0.003239353 0.003727194 0.004252698 0.005124521 0.005803403 0.006577956 0.007297379 0.008000386 0.010719056 0.012208899 0.014804852 0.018142043 0.019708444 0.021803384 0.024874558 0.025943446 0.027208049 0.029070344 0.030066620 0.031157939 0.032267980 0.039688221 0.040232718 0.041004504 0.043307107 0.047725982 0.049246295 0.050305638 0.050633239 0.050874879 0.051370458 0.052173650 0.053179918 0.055092445 0.058658678 0.064475968 0.065862185 0.067693009 0.072263454 0.074049977 0.075215489 0.077178734 0.077548672 0.080097229 0.080746733 0.082388869 0.085233104 0.087987051 0.098760596 0.104472522 0.107079829 0.111136496 0.112408477 0.113112566 0.114129855 0.120405698 0.124386919 0.129647972 0.135289413 0.142576528 0.144627384 0.150279209 0.153368964 0.157633368 0.160812664 0.168576738 0.171792158 0.177341425 0.183155300 0.186874481 0.203811633 0.211579248 0.216214343 0.218610170 0.236318423 0.251216721 0.257676333 0.306288771 0.312723577 0.335716307 0.371856295 0.406302862 0.465693905 0.520956565 0.531973580 0.558575910 0.581042606 0.605754788 0.634531375 0.681491974 0.731282486 0.735743657 0.756953990 0.760302014 0.762105512 0.767851545 0.776429719 0.780498960 0.785496946 0.786647655 0.794131989 0.808700390 0.812117688 0.817987853 0.837373889 0.846943490 0.856159379 0.856428625 0.862448899 0.880585437 0.887048650 0.903562590 0.911397451 0.919626317 0.920566360 0.924707897 0.983452153 1.377073620 1.451604133</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="-0.30788672" y3="-1.93256671" z3="3.0543382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.07712386" y3="-1.39529682" z3="2.11454302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.26234827" y3="-3.01672941" z3="2.84357092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.49655647" y3="-1.70004717" z3="3.77647934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.66884687" y3="-1.52418705" z3="3.61096361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.87271178" y3="-2.07043097" z3="4.54841038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.4687957" y3="-1.8331372" z3="2.91108572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.79509312" y3="-0.02287579" z3="3.87851465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.77453852" y3="0.52427898" z3="2.91397137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.90971315" y3="0.32034686" z3="4.44847827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.05967713" y3="0.34079186" z3="4.66644647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.94949374" y3="-0.05356016" z3="4.14370713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.16733614" y3="1.43704412" z3="4.7520119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.04162869" y3="-0.26994836" z3="6.06877293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.98705262" y3="-0.15954044" z3="8.37220851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71399181" y3="-0.96718192" z3="8.5713303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.10438867" y3="0.57692072" z3="9.19819409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.55498927" y3="-0.72034816" z3="8.46526088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.39269496" y3="-1.14461266" z3="9.47832614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.16202772" y3="0.11840956" z3="8.36383208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.20462893" y3="-1.78404814" z3="7.4209756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85463091" y3="-2.08551565" z3="7.55827303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.2762865" y3="-1.33223241" z3="6.41325026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.09705535" y3="-3.02564932" z3="7.46252742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.12796235" y3="-2.72823219" z3="7.19705188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.12605523" y3="-3.4207173" z3="8.49819257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.62362703" y3="-4.12555891" z3="6.51455936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.39651163" y3="-4.47411166" z3="6.76923094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.29782464" y3="-5.00112659" z3="6.54227304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.59878895" y3="-3.75938427" z3="5.47229501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68193855" y3="-1.32719693" z3="6.26908071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.33666392" y3="0.46285362" z3="7.05073097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.66489044" y3="1.25190265" z3="6.68737038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.4233617" y3="0.94535271" z3="8.81978393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.14257455" y3="0.426761" z3="9.75639471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.65522842" y3="0.16302744" z3="8.07071134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.35227966" y3="1.51790189" z3="9.01382644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.29095667" y3="1.84417399" z3="8.32869589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.59103297" y3="2.36685175" z3="7.40486386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.09321116" y3="2.63269345" z3="9.07950078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.00213594" y3="1.0768995" z3="8.0283673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.21135823" y3="0.27822785" z3="7.29774329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.63064911" y3="0.5802875" z3="8.94032271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93100161" y3="2.00914246" z3="7.46647754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.15578008" y3="2.70611315" z3="6.47341804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.20009254" y3="2.36471134" z3="8.24152532">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.3079,-1.9326,3.0543;-.0771,-1.3953,2.1145;-.2623,-3.0167,2.8436;.4966,-1.7,3.7765;-1.6688,-1.5242,3.611;-1.8727,-2.0704,4.5484;-2.4688,-1.8331,2.9111;-1.7951,-.0229,3.8785;-1.7745,.5243,2.914;-.9097,.3203,4.4485;-3.0597,.3408,4.6664;-3.9495,-.0536,4.1437;-3.1673,1.437,4.752;-3.0416,-.2699,6.0688;-1.9871,-.1595,8.3722;-2.714,-.9672,8.5713;-2.1044,.5769,9.1982;-.555,-.7203,8.4653;-.3927,-1.1446,9.4783;.162,.1184,8.3638;-.2046,-1.784,7.421;.8546,-2.0855,7.5583;-.2763,-1.3322,6.4133;-1.0971,-3.0256,7.4625;-2.128,-2.7282,7.1971;-1.1261,-3.4207,8.4982;-.6236,-4.1256,6.5146;.3965,-4.4741,6.7692;-1.2978,-5.0011,6.5423;-.5988,-3.7594,5.4723;-3.6819,-1.3272,6.2691;-2.3367,.4629,7.0507;-1.6649,1.2519,6.6874;-7.4234,.9454,8.8198;-7.1426,.4268,9.7564;-7.6552,.163,8.0707;-8.3523,1.5179,9.0138;-6.291,1.8442,8.3287;-6.591,2.3669,7.4049;-6.0932,2.6327,9.0795;-5.0021,1.0769,8.0284;-5.2114,.2782,7.2977;-4.6306,.5803,8.9403;-3.931,2.0091,7.4665;-4.1558,2.7061,6.4734;-3.2001,2.3647,8.2415;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728062055297</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">0.003300145265 0.000673505182 0.022859103424 0.008564643741</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="132">-0.004436708 -0.001029807 0.000167968 0.000285730 0.000431882 0.000881399 0.001109543 0.001298462 0.001533570 0.001688806 0.001840699 0.002641382 0.003195984 0.003239713 0.003726570 0.004254753 0.005378698 0.005797587 0.006602330 0.007296977 0.008059540 0.010796674 0.012255634 0.014968023 0.018159238 0.019723223 0.021814714 0.024935732 0.026107782 0.027213189 0.029070877 0.030071808 0.031160514 0.032520585 0.039688228 0.040232694 0.041004968 0.043306879 0.047728311 0.049247370 0.050305690 0.050645936 0.050950614 0.051370340 0.052174598 0.053186837 0.055092456 0.058670720 0.064610183 0.065862330 0.067692807 0.072263485 0.074049979 0.075220095 0.077178690 0.077632754 0.080102777 0.080778227 0.082387594 0.085232569 0.087989941 0.098761849 0.104472627 0.107077958 0.111138703 0.112499853 0.113113620 0.114132545 0.120405614 0.124386425 0.129648048 0.135369320 0.142577717 0.144676519 0.150281168 0.153382074 0.157810167 0.160918047 0.168579553 0.171830465 0.177440287 0.183159676 0.186880583 0.204105874 0.211692083 0.216437963 0.219369276 0.236421023 0.251512455 0.257677853 0.306491156 0.312724830 0.335718962 0.372949351 0.406386543 0.465698325 0.521025505 0.533485514 0.558575856 0.581042747 0.605775157 0.634535340 0.681493422 0.731439958 0.735790113 0.756962505 0.760307828 0.762112390 0.767851721 0.777783328 0.780498869 0.785511704 0.787508888 0.794147690 0.808707472 0.812135441 0.817988505 0.837375831 0.846948490 0.856256007 0.856448802 0.862450271 0.880915174 0.887059712 0.903563141 0.911397111 0.919626935 0.920617636 0.924708320 0.983469195 1.377132054 1.451607597</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="-0.31158475" y3="-1.9359541" z3="3.05619339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.07170348" y3="-1.39533653" z3="2.1207468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.2723556" y3="-3.01904336" z3="2.83960063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.49012848" y3="-1.71301734" z3="3.78419542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.67257624" y3="-1.52102671" z3="3.60742492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.8849002" y3="-2.06916587" z3="4.54180076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.47047782" y3="-1.82237143" z3="2.90214917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.79063111" y3="-0.01988708" z3="3.87960101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.76641085" y3="0.52988228" z3="2.91673572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.90390238" y3="0.31689822" z3="4.45101629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.05337895" y3="0.34871764" z3="4.66830482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.94501803" y3="-0.04272681" z3="4.14649227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.15751867" y3="1.44513713" z3="4.75412355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.03508879" y3="-0.26180439" z3="6.07038808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.98148874" y3="-0.1509651" z3="8.37369423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71028449" y3="-0.95601774" z3="8.57615012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.09224893" y3="0.58584548" z3="9.20010159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.5511088" y3="-0.71680221" z3="8.45963253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.38437066" y3="-1.13838139" z3="9.47301306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.16791847" y3="0.11922587" z3="8.35131199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.20967216" y3="-1.78487318" z3="7.4168983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84917837" y3="-2.08894434" z3="7.55054404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.28413654" y3="-1.33616721" z3="6.40803327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.10496132" y3="-3.02383828" z3="7.46592417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.1358222" y3="-2.72404655" z3="7.20404405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.12979183" y3="-3.41680115" z3="8.50243604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.63906839" y3="-4.12631928" z3="6.51794261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.38150767" y3="-4.47485951" z3="6.76697087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.31324" y3="-5.00074736" z3="6.55201684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.62039677" y3="-3.76303064" z3="5.47471771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.67222503" y3="-1.32109701" z3="6.26962196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.33436468" y3="0.47320271" z3="7.05396665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.66298747" y3="1.26308613" z3="6.69084584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.42024042" y3="0.92826296" z3="8.81369109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.1395983" y3="0.41857275" z3="9.75415415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.6464863" y3="0.14298916" z3="8.07103484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.34975292" y3="1.49621664" z3="9.00229661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.29403867" y3="1.83348456" z3="8.3185379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.59643447" y3="2.34399265" z3="7.38678533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.10945198" y3="2.63504026" z3="9.06294582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.99480116" y3="1.07472058" z3="8.03527886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.1900723" y3="0.25612975" z3="7.31475344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.61889688" y3="0.59696566" z3="8.96080653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.92751352" y3="2.01026067" z3="7.46956077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.15436669" y3="2.70497005" z3="6.4757563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19933328" y3="2.37007964" z3="8.2456479">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.3116,-1.936,3.0562;-.0717,-1.3953,2.1207;-.2724,-3.019,2.8396;.4901,-1.713,3.7842;-1.6726,-1.521,3.6074;-1.8849,-2.0692,4.5418;-2.4705,-1.8224,2.9021;-1.7906,-.0199,3.8796;-1.7664,.5299,2.9167;-.9039,.3169,4.451;-3.0534,.3487,4.6683;-3.945,-.0427,4.1465;-3.1575,1.4451,4.7541;-3.0351,-.2618,6.0704;-1.9815,-.151,8.3737;-2.7103,-.956,8.5762;-2.0922,.5858,9.2001;-.5511,-.7168,8.4596;-.3844,-1.1384,9.473;.1679,.1192,8.3513;-.2097,-1.7849,7.4169;.8492,-2.0889,7.5505;-.2841,-1.3362,6.408;-1.105,-3.0238,7.4659;-2.1358,-2.724,7.204;-1.1298,-3.4168,8.5024;-.6391,-4.1263,6.5179;.3815,-4.4749,6.767;-1.3132,-5.0007,6.552;-.6204,-3.763,5.4747;-3.6722,-1.3211,6.2696;-2.3344,.4732,7.054;-1.663,1.2631,6.6908;-7.4202,.9283,8.8137;-7.1396,.4186,9.7542;-7.6465,.143,8.071;-8.3498,1.4962,9.0023;-6.294,1.8335,8.3185;-6.5964,2.344,7.3868;-6.1095,2.635,9.0629;-4.9948,1.0747,8.0353;-5.1901,.2561,7.3148;-4.6189,.597,8.9608;-3.9275,2.0103,7.4696;-4.1544,2.705,6.4758;-3.1993,2.3701,8.2456;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728055109761</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">0.002397905182 0.000484048736 0.025603684767 0.008521141832</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="132">-0.004451296 -0.000597547 0.000171599 0.000285231 0.000433230 0.000875074 0.001108487 0.001297688 0.001537241 0.001689161 0.001849977 0.002660942 0.003197871 0.003239734 0.003726230 0.004255449 0.005617900 0.005798095 0.006617556 0.007297516 0.008059942 0.010804710 0.012261610 0.014985313 0.018185861 0.019807805 0.021813279 0.024992605 0.026342163 0.027217985 0.029070953 0.030071826 0.031163525 0.032634260 0.039688233 0.040232705 0.041004756 0.043307802 0.047727872 0.049247192 0.050305361 0.050647143 0.050968186 0.051370252 0.052174316 0.053186419 0.055091499 0.058673909 0.064749642 0.065862292 0.067705528 0.072263572 0.074054160 0.075220942 0.077178787 0.077723451 0.080104075 0.080797521 0.082390867 0.085238850 0.087989598 0.098761735 0.104472609 0.107094428 0.111141425 0.112545270 0.113113454 0.114133462 0.120406040 0.124386199 0.129647986 0.135416692 0.142577849 0.144673979 0.150280693 0.153387572 0.157898356 0.160987604 0.168615858 0.171833433 0.177464714 0.183162298 0.186888439 0.204481426 0.211693511 0.216459128 0.219538724 0.236486994 0.251785288 0.257677309 0.306525235 0.312732228 0.335719521 0.373060596 0.406407938 0.465702488 0.521045978 0.533944003 0.558577138 0.581043302 0.606072919 0.634535375 0.681496575 0.731542478 0.735810365 0.756965187 0.760311035 0.762114978 0.767854701 0.778409810 0.780501097 0.785515265 0.788224940 0.794151780 0.808707608 0.812302374 0.817988721 0.837375763 0.846952409 0.856264766 0.856453516 0.862456775 0.881311667 0.887085552 0.903563968 0.911396852 0.919627163 0.920617188 0.924713106 0.983469764 1.377153551 1.451703196</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="-0.30825691" y3="-1.93128539" z3="3.05466098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.07828644" y3="-1.39369111" z3="2.11508805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.26159883" y3="-3.015115" z3="2.84339623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.49588498" y3="-1.6981446" z3="3.7765961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.66921405" y3="-1.52430473" z3="3.61186492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.87195661" y3="-2.07016465" z3="4.54957715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.46883583" y3="-1.83459139" z3="2.91255025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.79690894" y3="-0.0231466" z3="3.87868006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.77733832" y3="0.52325873" z3="2.91377455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.91174787" y3="0.3212794" z3="4.44790317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.06116444" y3="0.34000853" z3="4.66720733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.95105803" y3="-0.05505402" z3="4.14515392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.16941342" y3="1.43613348" z3="4.75226883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.04182538" y3="-0.27044555" z3="6.06966199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.98728382" y3="-0.16042073" z3="8.3724896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71456518" y3="-0.9677957" z3="8.57123874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.10447724" y3="0.57579548" z3="9.19867582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.55554717" y3="-0.72143945" z3="8.46551324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.39325118" y3="-1.14558265" z3="9.47853841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.16123972" y3="0.11729511" z3="8.3639225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.20489647" y3="-1.78496081" z3="7.42137488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85374618" y3="-2.08719238" z3="7.5605039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.27442349" y3="-1.33286094" z3="6.41373743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.09783901" y3="-3.02594535" z3="7.46065104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.12775543" y3="-2.72813351" z3="7.19253394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.12962583" y3="-3.42121005" z3="8.49602628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.62210893" y3="-4.12559356" z3="6.51408429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.39694077" y3="-4.47340341" z3="6.77122839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.29544568" y3="-5.0011487" z3="6.54030747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.59479309" y3="-3.75989999" z3="5.47193435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68221921" y3="-1.32788178" z3="6.27012855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.33594791" y3="0.46160428" z3="7.0508769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.66500961" y3="1.25182926" z3="6.68784595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.42290757" y3="0.94460505" z3="8.8188655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.14151794" y3="0.42543563" z3="9.75392334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.65775478" y3="0.16603881" z3="8.07086092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.34814151" y3="1.51762695" z3="9.01595296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.29210433" y3="1.84454784" z3="8.32570456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.59472026" y3="2.36545417" z3="7.40035858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.0963597" y3="2.6367516" z3="9.07571135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.00099508" y3="1.07826921" z3="8.02825882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.20655957" y3="0.27189453" z3="7.29987995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.62595316" y3="0.58667105" z3="8.94491947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93057467" y3="2.01200548" z3="7.4669901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.15265623" y3="2.70851743" z3="6.47386481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19874136" y3="2.36484627" z3="8.24260268">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.3083,-1.9313,3.0547;-.0783,-1.3937,2.1151;-.2616,-3.0151,2.8434;.4959,-1.6981,3.7766;-1.6692,-1.5243,3.6119;-1.872,-2.0702,4.5496;-2.4688,-1.8346,2.9126;-1.7969,-.0231,3.8787;-1.7773,.5233,2.9138;-.9117,.3213,4.4479;-3.0612,.34,4.6672;-3.9511,-.0551,4.1452;-3.1694,1.4361,4.7523;-3.0418,-.2704,6.0697;-1.9873,-.1604,8.3725;-2.7146,-.9678,8.5712;-2.1045,.5758,9.1987;-.5555,-.7214,8.4655;-.3933,-1.1456,9.4785;.1612,.1173,8.3639;-.2049,-1.785,7.4214;.8537,-2.0872,7.5605;-.2744,-1.3329,6.4137;-1.0978,-3.0259,7.4607;-2.1278,-2.7281,7.1925;-1.1296,-3.4212,8.496;-.6221,-4.1256,6.5141;.3969,-4.4734,6.7712;-1.2954,-5.0011,6.5403;-.5948,-3.7599,5.4719;-3.6822,-1.3279,6.2701;-2.3359,.4616,7.0509;-1.665,1.2518,6.6878;-7.4229,.9446,8.8189;-7.1415,.4254,9.7539;-7.6578,.166,8.0709;-8.3481,1.5176,9.016;-6.2921,1.8445,8.3257;-6.5947,2.3655,7.4004;-6.0964,2.6368,9.0757;-5.001,1.0783,8.0283;-5.2066,.2719,7.2999;-4.626,.5867,8.9449;-3.9306,2.012,7.467;-4.1527,2.7085,6.4739;-3.1987,2.3648,8.2426;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728085099563</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">0.000649448978 0.000130029578 0.030880058159 0.008520683332</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="132">-0.004772752 -0.000955703 0.000107558 0.000196107 0.000322664 0.000448908 0.001051756 0.001198350 0.001345373 0.001598648 0.001762342 0.002554533 0.003188662 0.003239141 0.003723681 0.004234834 0.005591081 0.005793678 0.006598630 0.007295632 0.008013888 0.010767461 0.012187009 0.014867557 0.018227859 0.020004684 0.021792985 0.025075078 0.026908325 0.027269908 0.029071856 0.030067053 0.031152135 0.032765520 0.039688246 0.040234760 0.041003713 0.043308916 0.047723739 0.049245642 0.050305801 0.050642969 0.051006495 0.051370947 0.052171644 0.053183911 0.055099766 0.058674521 0.065004044 0.065862239 0.067751159 0.072263468 0.074068296 0.075211234 0.077175598 0.078012921 0.080107354 0.080879971 0.082404913 0.085249875 0.087991196 0.098759787 0.104472776 0.107130633 0.111147618 0.112727738 0.113112528 0.114143252 0.120406727 0.124387133 0.129648111 0.135530726 0.142574741 0.144630961 0.150276565 0.153400039 0.158085103 0.161148601 0.168707829 0.171834553 0.177525277 0.183171003 0.186908997 0.205354080 0.211656332 0.216434764 0.220189057 0.236558143 0.252448219 0.257678284 0.306560602 0.312818928 0.335718546 0.373152596 0.406466892 0.465713093 0.521077710 0.534952534 0.558581429 0.581043835 0.606875513 0.634535237 0.681501929 0.731793409 0.735853994 0.756968716 0.760319227 0.762121244 0.767857262 0.779404969 0.780505590 0.785517688 0.789914953 0.794165673 0.808736277 0.812633752 0.817988661 0.837376357 0.846954708 0.856278857 0.856466891 0.862467629 0.882039837 0.887149064 0.903566068 0.911397198 0.919628129 0.920617869 0.924720018 0.983486412 1.377237323 1.452098864</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="-0.31038188" y3="-1.92295742" z3="3.05628038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.08777413" y3="-1.38487432" z3="2.1152782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.25816289" y3="-3.00672388" z3="2.84578575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.49533625" y3="-1.6840672" z3="3.77458068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.67125123" y3="-1.52379457" z3="3.61905478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.86468326" y3="-2.0675579" z3="4.55990235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.47243489" y3="-1.84267931" z3="2.92541197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.80814841" y3="-0.02266072" z3="3.88068499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.79505395" y3="0.52003096" z3="2.91357979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.92365162" y3="0.32969505" z3="4.44599154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.07262298" y3="0.3347526" z3="4.67073543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.96143832" y3="-0.0649283" z3="4.15048887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.18618153" y3="1.43026735" z3="4.75706009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.04947463" y3="-0.27405902" z3="6.07301752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.99213263" y3="-0.16472639" z3="8.37422427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71945877" y3="-0.9725727" z3="8.57088869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.11025525" y3="0.57011202" z3="9.20130854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.56040891" y3="-0.72529845" z3="8.46874826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.40121246" y3="-1.15300914" z3="9.48082764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.15648481" y3="0.11395012" z3="8.37269267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.20453823" y3="-1.78502798" z3="7.42277409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85228822" y3="-2.09051821" z3="7.56980725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.26416214" y3="-1.32849178" z3="6.41630903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.10025921" y3="-3.02457302" z3="7.44882007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.12633445" y3="-2.72524139" z3="7.16696403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.14844703" y3="-3.42024061" z3="8.48359641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.61097508" y3="-4.12493631" z3="6.50999991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.40261026" y3="-4.47576353" z3="6.78502588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.28705744" y3="-4.99884219" z3="6.52439598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.56391303" y3="-3.7590691" z3="5.46840675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.69200081" y3="-1.32889576" z3="6.27799488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34158659" y3="0.46029351" z3="7.05352309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.66426945" y3="1.24295285" z3="6.68681775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.4169216" y3="0.95219607" z3="8.81328273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.13691508" y3="0.43862733" z3="9.75188955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.6484356" y3="0.16698764" z3="8.06952959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.34493611" y3="1.52457265" z3="9.00464222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.28553241" y3="1.8481269" z3="8.31611397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.58358101" y3="2.35462224" z3="7.3796349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.09513375" y3="2.65119023" z3="9.05673975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.99162798" y3="1.07743816" z3="8.03721014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.19721674" y3="0.26470946" z3="7.318227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.62298371" y3="0.59612565" z3="8.96131809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91763291" y3="2.00293407" z3="7.46648738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.14508231" y3="2.69840476" z3="6.47084017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.18641797" y3="2.36397583" z3="8.2409952">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.3104,-1.923,3.0563;-.0878,-1.3849,2.1153;-.2582,-3.0067,2.8458;.4953,-1.6841,3.7746;-1.6713,-1.5238,3.6191;-1.8647,-2.0676,4.5599;-2.4724,-1.8427,2.9254;-1.8081,-.0227,3.8807;-1.7951,.52,2.9136;-.9237,.3297,4.446;-3.0726,.3348,4.6707;-3.9614,-.0649,4.1505;-3.1862,1.4303,4.7571;-3.0495,-.2741,6.073;-1.9921,-.1647,8.3742;-2.7195,-.9726,8.5709;-2.1103,.5701,9.2013;-.5604,-.7253,8.4687;-.4012,-1.153,9.4808;.1565,.114,8.3727;-.2045,-1.785,7.4228;.8523,-2.0905,7.5698;-.2642,-1.3285,6.4163;-1.1003,-3.0246,7.4488;-2.1263,-2.7252,7.167;-1.1484,-3.4202,8.4836;-.611,-4.1249,6.51;.4026,-4.4758,6.785;-1.2871,-4.9988,6.5244;-.5639,-3.7591,5.4684;-3.692,-1.3289,6.278;-2.3416,.4603,7.0535;-1.6643,1.243,6.6868;-7.4169,.9522,8.8133;-7.1369,.4386,9.7519;-7.6484,.167,8.0695;-8.3449,1.5246,9.0046;-6.2855,1.8481,8.3161;-6.5836,2.3546,7.3796;-6.0951,2.6512,9.0567;-4.9916,1.0774,8.0372;-5.1972,.2647,7.3182;-4.623,.5961,8.9613;-3.9176,2.0029,7.4665;-4.1451,2.6984,6.4708;-3.1864,2.364,8.241;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728075646469</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">0.002302068509 0.000502919011 0.026678703320 0.008515972253</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="132">-0.004933823 -0.000244131 0.000168523 0.000239587 0.000429828 0.000607291 0.001070402 0.001228932 0.001344833 0.001610610 0.001774862 0.002578532 0.003192286 0.003241532 0.003751724 0.004241936 0.005667513 0.005795698 0.006599857 0.007295241 0.008017153 0.010773364 0.012187229 0.014867532 0.018227563 0.020003788 0.021793921 0.025081498 0.027086086 0.027369198 0.029072046 0.030068143 0.031153247 0.032782215 0.039688903 0.040235486 0.041004248 0.043309724 0.047723886 0.049245678 0.050306318 0.050644145 0.051009764 0.051371045 0.052173094 0.053185063 0.055102431 0.058675020 0.065001534 0.065862612 0.067751239 0.072267015 0.074079454 0.075217522 0.077176668 0.078030036 0.080118946 0.080892581 0.082411934 0.085252998 0.087990932 0.098760207 0.104473786 0.107154873 0.111149266 0.112786181 0.113113895 0.114148115 0.120407103 0.124392786 0.129648229 0.135539942 0.142575004 0.144645575 0.150279532 0.153402948 0.158095135 0.161150564 0.168756959 0.171835072 0.177529538 0.183172083 0.186910257 0.205348798 0.211656902 0.216446005 0.220190336 0.236567634 0.252648619 0.257679370 0.306560720 0.312821492 0.335719257 0.373171225 0.406468525 0.465713297 0.521078177 0.534952204 0.558581553 0.581043832 0.607173299 0.634535470 0.681505707 0.731883582 0.735878456 0.756972903 0.760319766 0.762122117 0.767857280 0.779711942 0.780509034 0.785517915 0.790294589 0.794177003 0.808737735 0.812734258 0.818001426 0.837377230 0.846968265 0.856279609 0.856470619 0.862468475 0.882039585 0.887150170 0.903571112 0.911398044 0.919628764 0.920625181 0.924732933 0.983567401 1.377445532 1.452415816</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="-0.30782772" y3="-1.92002365" z3="3.05211892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.0971829" y3="-1.38686541" z3="2.10536332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.24800841" y3="-3.00489493" z3="2.84907984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.50172011" y3="-1.66910761" z3="3.76215502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.66783603" y3="-1.52811809" z3="3.62280106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.8507889" y3="-2.06997764" z3="4.56697254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.47188137" y3="-1.8551588" z3="2.93593033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.81318825" y3="-0.02687658" z3="3.87995184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.80420502" y3="0.51332969" z3="2.91129091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.92994992" y3="0.33193515" z3="4.44350555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.0789981" y3="0.3258317" z3="4.6703004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.96656154" y3="-0.07668024" z3="4.14978258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.19572479" y3="1.42131109" z3="4.75432835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.05462554" y3="-0.28399387" z3="6.07331269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.99360134" y3="-0.17564935" z3="8.37325313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71921849" y3="-0.98550474" z3="8.56805382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.11839168" y3="0.56037462" z3="9.19881091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.56029417" y3="-0.7302698" z3="8.47513487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.40479732" y3="-1.15975533" z3="9.48694657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.15365247" y3="0.11217438" z3="8.38477583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.19667286" y3="-1.78562189" z3="7.42717591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.86014544" y3="-2.08875415" z3="7.57703471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.25398448" y3="-1.32603269" z3="6.42216056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.09041773" y3="-3.02663228" z3="7.44587264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.11635955" y3="-2.72873967" z3="7.16233596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.1409502" y3="-3.42494649" z3="8.47925248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.59654327" y3="-4.12366793" z3="6.50491421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.41453068" y3="-4.47751652" z3="6.78592083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.27465498" y3="-4.9962991" z3="6.50937362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.54100197" y3="-3.75295882" z3="5.4654271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.70242978" y3="-1.33657572" z3="6.27832567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.33723463" y3="0.44241046" z3="7.04896364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.66560544" y3="1.23131362" z3="6.68371267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.42588449" y3="0.96657488" z3="8.81466637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.15033752" y3="0.45115505" z3="9.75441248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.66091623" y3="0.18524803" z3="8.06837943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.34920741" y3="1.54596943" z3="9.00469326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.28851389" y3="1.85846062" z3="8.3232926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.58401263" y3="2.38130095" z3="7.3986336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.08896999" y3="2.6483969" z3="9.07314949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.00151323" y3="1.08497899" z3="8.02942727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.20921101" y3="0.2741517" z3="7.30483882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.62818457" y3="0.59596417" z3="8.94879515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.92708111" y3="2.01338266" z3="7.46776137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.14310971" y3="2.71033996" z3="6.47527233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.18813934" y3="2.35647347" z3="8.24022758">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.3078,-1.92,3.0521;-.0972,-1.3869,2.1054;-.248,-3.0049,2.8491;.5017,-1.6691,3.7622;-1.6678,-1.5281,3.6228;-1.8508,-2.07,4.567;-2.4719,-1.8552,2.9359;-1.8132,-.0269,3.88;-1.8042,.5133,2.9113;-.9299,.3319,4.4435;-3.079,.3258,4.6703;-3.9666,-.0767,4.1498;-3.1957,1.4213,4.7543;-3.0546,-.284,6.0733;-1.9936,-.1756,8.3733;-2.7192,-.9855,8.5681;-2.1184,.5604,9.1988;-.5603,-.7303,8.4751;-.4048,-1.1598,9.4869;.1537,.1122,8.3848;-.1967,-1.7856,7.4272;.8601,-2.0888,7.577;-.254,-1.326,6.4222;-1.0904,-3.0266,7.4459;-2.1164,-2.7287,7.1623;-1.141,-3.4249,8.4793;-.5965,-4.1237,6.5049;.4145,-4.4775,6.7859;-1.2747,-4.9963,6.5094;-.541,-3.753,5.4654;-3.7024,-1.3366,6.2783;-2.3372,.4424,7.049;-1.6656,1.2313,6.6837;-7.4259,.9666,8.8147;-7.1503,.4512,9.7544;-7.6609,.1852,8.0684;-8.3492,1.546,9.0047;-6.2885,1.8585,8.3233;-6.584,2.3813,7.3986;-6.089,2.6484,9.0731;-5.0015,1.085,8.0294;-5.2092,.2742,7.3048;-4.6282,.596,8.9488;-3.9271,2.0134,7.4678;-4.1431,2.7103,6.4753;-3.1881,2.3565,8.2402;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728090009933</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">0.003575050575 0.000472607305 0.025675718025 0.008509970848</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="132">-0.005033826 -0.000993157 0.000198708 0.000242331 0.000424318 0.000482503 0.001069135 0.001213274 0.001405985 0.001624197 0.001806218 0.002603624 0.003191029 0.003242078 0.003760032 0.004242641 0.005758487 0.005890686 0.006618198 0.007294208 0.007906683 0.010739550 0.012183242 0.014827568 0.018236082 0.020042677 0.021796540 0.025083851 0.027190035 0.028037936 0.029072162 0.030071089 0.031151180 0.032782247 0.039689376 0.040238672 0.041005079 0.043310115 0.047723787 0.049245141 0.050307958 0.050649202 0.051012669 0.051370848 0.052176791 0.053186593 0.055105638 0.058677911 0.064995579 0.065863378 0.067757559 0.072269035 0.074070419 0.075234217 0.077179643 0.078032536 0.080138380 0.080898585 0.082416250 0.085253848 0.087989592 0.098762049 0.104476588 0.107156816 0.111150058 0.112807109 0.113115060 0.114150638 0.120407761 0.124398051 0.129648291 0.135558906 0.142575829 0.144800385 0.150281612 0.153410032 0.158153422 0.161183069 0.168835625 0.171836452 0.177549797 0.183175257 0.186916061 0.205334796 0.211679203 0.216472532 0.220232005 0.236564886 0.252628522 0.257680842 0.306582744 0.312825041 0.335718441 0.373269005 0.406478979 0.465713861 0.521087524 0.535222980 0.558583646 0.581044040 0.608138893 0.634535673 0.681507199 0.731894323 0.735881971 0.756974480 0.760319861 0.762122204 0.767857249 0.779776240 0.780510607 0.785518462 0.790443418 0.794178711 0.808738698 0.812741702 0.818007783 0.837377287 0.846980338 0.856300624 0.856474382 0.862468528 0.882042258 0.887150550 0.903576188 0.911398442 0.919629692 0.920665046 0.924737607 0.983593646 1.377677716 1.452590461</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="-0.30560553" y3="-1.91282323" z3="3.04910935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.10840789" y3="-1.38286941" z3="2.09757653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.23614268" y3="-2.99819208" z3="2.851731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.50724382" y3="-1.64948511" z3="3.75104376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.66498105" y3="-1.53166814" z3="3.62846771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.83563963" y3="-2.07223074" z3="4.57576153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.47072424" y3="-1.86883671" z3="2.94863626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.82211167" y3="-0.03096569" z3="3.88143707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.81940958" y3="0.50593761" z3="2.91086934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.94056308" y3="0.33669179" z3="4.44178536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.08912924" y3="0.31513872" z3="4.67278402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.97465062" y3="-0.09283373" z3="4.15319171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.21132703" y3="1.41021531" z3="4.75717608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.06201024" y3="-0.29208732" z3="6.07657845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.99781351" y3="-0.18382" z3="8.37416886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.72205518" y3="-0.99570033" z3="8.5658096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.1251041" y3="0.5499494" z3="9.20125752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.56317379" y3="-0.73615453" z3="8.4790703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41118366" y3="-1.16829405" z3="9.49038278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.14990254" y3="0.1078973" z3="8.39465151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.19084446" y3="-1.78803332" z3="7.43056353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.8656198" y3="-2.08973092" z3="7.58691287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.24172608" y3="-1.32573654" z3="6.42625269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.08149684" y3="-3.03129037" z3="7.43965711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.1068483" y3="-2.73508581" z3="7.15238615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.13659544" y3="-3.43400939" z3="8.47114766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.57966422" y3="-4.12336385" z3="6.49739729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.42879411" y3="-4.478255" z3="6.78497606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.25735366" y3="-4.99593239" z3="6.49197088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.51532625" y3="-3.74799364" z3="5.4600961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.70911788" y3="-1.34355374" z3="6.2853858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34335925" y3="0.43735411" z3="7.05102188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.66722937" y3="1.21995177" z3="6.68239283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.42973435" y3="0.98348626" z3="8.81575239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.15883959" y3="0.4631015" z3="9.75189297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.66951693" y3="0.20667046" z3="8.0690068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.34995385" y3="1.56558068" z3="9.00762401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.28828208" y3="1.8715963" z3="8.32439369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.58561736" y3="2.39078659" z3="7.39378392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.08869628" y3="2.66736107" z3="9.07242779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.00431671" y3="1.09073824" z3="8.0306742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.21991192" y3="0.29332813" z3="7.29986611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.63904305" y3="0.5913017" z3="8.94447918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.92202709" y3="2.00996808" z3="7.4692749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.13754702" y3="2.70913911" z3="6.47530766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.18244834" y3="2.35320811" z3="8.24175502">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.3056,-1.9128,3.0491;-.1084,-1.3829,2.0976;-.2361,-2.9982,2.8517;.5072,-1.6495,3.751;-1.665,-1.5317,3.6285;-1.8356,-2.0722,4.5758;-2.4707,-1.8688,2.9486;-1.8221,-.031,3.8814;-1.8194,.5059,2.9109;-.9406,.3367,4.4418;-3.0891,.3151,4.6728;-3.9747,-.0928,4.1532;-3.2113,1.4102,4.7572;-3.062,-.2921,6.0766;-1.9978,-.1838,8.3742;-2.7221,-.9957,8.5658;-2.1251,.5499,9.2013;-.5632,-.7362,8.4791;-.4112,-1.1683,9.4904;.1499,.1079,8.3947;-.1908,-1.788,7.4306;.8656,-2.0897,7.5869;-.2417,-1.3257,6.4263;-1.0815,-3.0313,7.4397;-2.1068,-2.7351,7.1524;-1.1366,-3.434,8.4711;-.5797,-4.1234,6.4974;.4288,-4.4783,6.785;-1.2574,-4.9959,6.492;-.5153,-3.748,5.4601;-3.7091,-1.3436,6.2854;-2.3434,.4374,7.051;-1.6672,1.22,6.6824;-7.4297,.9835,8.8158;-7.1588,.4631,9.7519;-7.6695,.2067,8.069;-8.35,1.5656,9.0076;-6.2883,1.8716,8.3244;-6.5856,2.3908,7.3938;-6.0887,2.6674,9.0724;-5.0043,1.0907,8.0307;-5.2199,.2933,7.2999;-4.639,.5913,8.9445;-3.922,2.01,7.4693;-4.1375,2.7091,6.4753;-3.1824,2.3532,8.2418;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728079640638</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">0.005540926998 0.000689175855 0.026692449369 0.008512880868</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="132">-0.005029008 -0.001342157 0.000209629 0.000237501 0.000420719 0.000472016 0.001069093 0.001216998 0.001401234 0.001648291 0.001831255 0.002614426 0.003198070 0.003242127 0.003763142 0.004244277 0.005758391 0.006073123 0.006680850 0.007319716 0.007940607 0.010743631 0.012195946 0.014838159 0.018261636 0.020228332 0.021844380 0.025083530 0.027202336 0.029068738 0.029561902 0.030123197 0.031178361 0.032917882 0.039689338 0.040238826 0.041014534 0.043310194 0.047725361 0.049246135 0.050308740 0.050651530 0.051032137 0.051371953 0.052176650 0.053188247 0.055106442 0.058689847 0.065005566 0.065865464 0.067762277 0.072270295 0.074097410 0.075263430 0.077189735 0.078036077 0.080160571 0.080929317 0.082418495 0.085256089 0.088017555 0.098765630 0.104483944 0.107165454 0.111150300 0.112806014 0.113115578 0.114155805 0.120409261 0.124400055 0.129648388 0.135702855 0.142577658 0.144960560 0.150295449 0.153422391 0.158265968 0.161256584 0.168874629 0.171836804 0.177558713 0.183176069 0.186916150 0.205338145 0.211680258 0.216472496 0.220251940 0.236566178 0.252640630 0.257680399 0.306584118 0.312826322 0.335725807 0.373277087 0.406478944 0.465714382 0.521118985 0.535683626 0.558585081 0.581051101 0.610845126 0.634536147 0.681507303 0.731969488 0.735886439 0.756974830 0.760323967 0.762122353 0.767858201 0.779908252 0.780510570 0.785518602 0.790616187 0.794179052 0.808745275 0.812749261 0.818007702 0.837379474 0.847010759 0.856347316 0.856474539 0.862469747 0.882090900 0.887154422 0.903578230 0.911399072 0.919629900 0.920683771 0.924739491 0.983632986 1.378272472 1.452802464</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="-0.30159433" y3="-1.90497409" z3="3.04703944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.11475554" y3="-1.37709513" z3="2.09227095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.2236479" y3="-2.99055923" z3="2.85374218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.5129644" y3="-1.63144727" z3="3.74309149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.66094928" y3="-1.53325622" z3="3.63257946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.82216628" y3="-2.07241962" z3="4.5823017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.46763154" y3="-1.87889781" z3="2.95820477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.82875026" y3="-0.0332998" z3="3.8820737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.83066544" y3="0.50136108" z3="2.91022838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.94947888" y3="0.34182639" z3="4.44093818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.0974313" y3="0.30503414" z3="4.67347788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.98076287" y3="-0.10740376" z3="4.1535704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.22533278" y3="1.39937651" z3="4.75672986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.06818672" y3="-0.30295633" z3="6.07750403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.00374859" y3="-0.19471847" z3="8.37445673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.7269702" y3="-1.00821202" z3="8.56361101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.13665213" y3="0.53925104" z3="9.2008555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.56794333" y3="-0.74193209" z3="8.4844363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41781238" y3="-1.17611535" z3="9.49506699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.14162003" y3="0.10527766" z3="8.40447754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.18837751" y3="-1.78874309" z3="7.43360278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.86883068" y3="-2.08645745" z3="7.59196263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.23882028" y3="-1.32324829" z3="6.43096139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.07386037" y3="-3.03582874" z3="7.43571156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.09960694" y3="-2.74352883" z3="7.14551933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.13123709" y3="-3.44200759" z3="8.46576936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.56305735" y3="-4.12303696" z3="6.49265838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.44699665" y3="-4.47141066" z3="6.78120445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.23441279" y3="-5.0000955" z3="6.48496529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.49935287" y3="-3.74589919" z3="5.45623904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.71953858" y3="-1.35291984" z3="6.28697365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34332962" y3="0.42158492" z3="7.04848946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.67105002" y3="1.2092527" z3="6.68158419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.43417708" y3="1.00426711" z3="8.81813274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.16378097" y3="0.4854713" z3="9.75772571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.67615947" y3="0.22389601" z3="8.0724286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.35213304" y3="1.59227313" z3="9.00778381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.2873832" y3="1.88294481" z3="8.3256855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.57881676" y3="2.41566134" z3="7.40573844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.0715691" y3="2.66310645" z3="9.07828938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.01228546" y3="1.09325724" z3="8.02288286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.23188698" y3="0.28964717" z3="7.29289119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.64197271" y3="0.59270015" z3="8.93861243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.92862041" y3="2.01327863" z3="7.46545831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.13363458" y3="2.71113932" z3="6.47190977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.18483766" y3="2.34631243" z3="8.23805146">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.3016,-1.905,3.047;-.1148,-1.3771,2.0923;-.2236,-2.9906,2.8537;.513,-1.6314,3.7431;-1.6609,-1.5333,3.6326;-1.8222,-2.0724,4.5823;-2.4676,-1.8789,2.9582;-1.8288,-.0333,3.8821;-1.8307,.5014,2.9102;-.9495,.3418,4.4409;-3.0974,.305,4.6735;-3.9808,-.1074,4.1536;-3.2253,1.3994,4.7567;-3.0682,-.303,6.0775;-2.0037,-.1947,8.3745;-2.727,-1.0082,8.5636;-2.1367,.5393,9.2009;-.5679,-.7419,8.4844;-.4178,-1.1761,9.4951;.1416,.1053,8.4045;-.1884,-1.7887,7.4336;.8688,-2.0865,7.592;-.2388,-1.3232,6.431;-1.0739,-3.0358,7.4357;-2.0996,-2.7435,7.1455;-1.1312,-3.442,8.4658;-.5631,-4.123,6.4927;.447,-4.4714,6.7812;-1.2344,-5.0001,6.485;-.4994,-3.7459,5.4562;-3.7195,-1.3529,6.287;-2.3433,.4216,7.0485;-1.6711,1.2093,6.6816;-7.4342,1.0043,8.8181;-7.1638,.4855,9.7577;-7.6762,.2239,8.0724;-8.3521,1.5923,9.0078;-6.2874,1.8829,8.3257;-6.5788,2.4157,7.4057;-6.0716,2.6631,9.0783;-5.0123,1.0933,8.0229;-5.2319,.2896,7.2929;-4.642,.5927,8.9386;-3.9286,2.0133,7.4655;-4.1336,2.7111,6.4719;-3.1848,2.3463,8.2381;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728080495423</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">0.005938580637 0.000713674117 0.025199975648 0.008513914957</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="132">-0.005076955 -0.001231741 0.000207752 0.000239708 0.000420393 0.000470189 0.001069271 0.001218568 0.001401207 0.001647183 0.001862833 0.002615159 0.003197056 0.003242610 0.003769282 0.004255435 0.005758649 0.006098583 0.006724517 0.007339466 0.007943771 0.010746172 0.012196767 0.014838019 0.018278763 0.020388793 0.021879712 0.025088015 0.027204309 0.029072025 0.030017100 0.030889002 0.031448305 0.033301881 0.039689607 0.040239415 0.041078469 0.043313556 0.047726789 0.049246162 0.050308988 0.050655753 0.051102124 0.051372739 0.052176805 0.053188992 0.055107393 0.058695133 0.065004915 0.065865510 0.067775697 0.072269927 0.074132749 0.075300998 0.077203410 0.078050628 0.080186562 0.080949569 0.082421529 0.085266402 0.088033220 0.098772685 0.104500118 0.107210118 0.111151843 0.112818627 0.113115653 0.114156748 0.120409494 0.124403369 0.129648514 0.135941903 0.142577504 0.145077892 0.150346008 0.153439044 0.158427857 0.161406743 0.168892075 0.171837697 0.177562219 0.183176184 0.186920193 0.205339512 0.211684961 0.216491987 0.220280015 0.236601633 0.252662030 0.257679867 0.306628705 0.312827908 0.335729888 0.373326812 0.406483798 0.465722609 0.521174530 0.536391215 0.558590052 0.581067460 0.614602289 0.634536878 0.681507211 0.732122831 0.735892411 0.756976250 0.760324289 0.762123682 0.767859323 0.780272111 0.780519886 0.785519820 0.790716226 0.794192625 0.808746108 0.812760184 0.818009160 0.837379824 0.847018761 0.856425608 0.856474717 0.862471887 0.882151396 0.887156443 0.903588285 0.911401445 0.919631142 0.920686811 0.924743907 0.983660795 1.378800273 1.452916163</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="-0.29726073" y3="-1.89844866" z3="3.04488293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.11749305" y3="-1.37157189" z3="2.08837534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.21139688" y3="-2.98375676" z3="2.85390201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.51731181" y3="-1.61697412" z3="3.7375091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.65747651" y3="-1.53555918" z3="3.6338671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.81128701" y3="-2.07359856" z3="4.58525659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.46368408" y3="-1.88869924" z3="2.96300425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.83532041" y3="-0.03643715" z3="3.88057853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.84161724" y3="0.49614542" z3="2.90765572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.95793755" y3="0.34543771" z3="4.43772568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.1055834" y3="0.29562335" z3="4.67231472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.986994" y3="-0.12062701" z3="4.1521724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.23760396" y3="1.3897249" z3="4.75512282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.07495365" y3="-0.3124569" z3="6.07674331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.00779796" y3="-0.20592794" z3="8.37279743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.72872573" y3="-1.02209506" z3="8.55848373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.14690791" y3="0.52707939" z3="9.19898435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.57060076" y3="-0.74811925" z3="8.48952972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.42406058" y3="-1.18439968" z3="9.49986333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.13669655" y3="0.10156615" z3="8.41544408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.18285074" y3="-1.79082335" z3="7.43781943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.87478001" y3="-2.08555489" z3="7.59908703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.23151438" y3="-1.32258749" z3="6.43639951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.06426754" y3="-3.04075003" z3="7.43376221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.09022727" y3="-2.75168894" z3="7.14102819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.12407351" y3="-3.44923004" z3="8.46268756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.54628065" y3="-4.12443493" z3="6.49039958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.46504987" y3="-4.46898892" z3="6.78116255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.21405698" y3="-5.0048212" z3="6.47981653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.48167213" y3="-3.74502712" z3="5.45472897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.72805476" y3="-1.3609455" z3="6.2872849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34470851" y3="0.40945218" z3="7.04552859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.67195213" y3="1.19532495" z3="6.67787794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.4385004" y3="1.01949558" z3="8.8249425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.1691731" y3="0.49309391" z3="9.75898331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.69187989" y3="0.2484837" z3="8.07613318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.34988647" y3="1.6136304" z3="9.02279253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.2879292" y3="1.89469797" z3="8.3328452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.58572157" y3="2.43036272" z3="7.41254082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.06973471" y3="2.6789914" z3="9.08869459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.01699096" y3="1.10010306" z3="8.01794983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.24648167" y3="0.31484715" z3="7.27705077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.64983833" y3="0.58253744" z3="8.92076015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93041897" y3="2.0170683" z3="7.46507214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.13249832" y3="2.7179723" z3="6.47239357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.18239344" y3="2.34234204" z3="8.23593354">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.2973,-1.8984,3.0449;-.1175,-1.3716,2.0884;-.2114,-2.9838,2.8539;.5173,-1.617,3.7375;-1.6575,-1.5356,3.6339;-1.8113,-2.0736,4.5853;-2.4637,-1.8887,2.963;-1.8353,-.0364,3.8806;-1.8416,.4961,2.9077;-.9579,.3454,4.4377;-3.1056,.2956,4.6723;-3.987,-.1206,4.1522;-3.2376,1.3897,4.7551;-3.075,-.3125,6.0767;-2.0078,-.2059,8.3728;-2.7287,-1.0221,8.5585;-2.1469,.5271,9.199;-.5706,-.7481,8.4895;-.4241,-1.1844,9.4999;.1367,.1016,8.4154;-.1829,-1.7908,7.4378;.8748,-2.0856,7.5991;-.2315,-1.3226,6.4364;-1.0643,-3.0408,7.4338;-2.0902,-2.7517,7.141;-1.1241,-3.4492,8.4627;-.5463,-4.1244,6.4904;.465,-4.469,6.7812;-1.2141,-5.0048,6.4798;-.4817,-3.745,5.4547;-3.7281,-1.3609,6.2873;-2.3447,.4095,7.0455;-1.672,1.1953,6.6779;-7.4385,1.0195,8.8249;-7.1692,.4931,9.759;-7.6919,.2485,8.0761;-8.3499,1.6136,9.0228;-6.2879,1.8947,8.3328;-6.5857,2.4304,7.4125;-6.0697,2.679,9.0887;-5.017,1.1001,8.0179;-5.2465,.3148,7.2771;-4.6498,.5825,8.9208;-3.9304,2.0171,7.4651;-4.1325,2.718,6.4724;-3.1824,2.3423,8.2359;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728086475955</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">0.004648805717 0.000555574087 0.031401309063 0.008522441212</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="132">-0.005121434 -0.000582719 0.000209696 0.000237885 0.000415969 0.000464508 0.001068395 0.001221795 0.001409592 0.001647915 0.001860372 0.002616922 0.003199898 0.003243086 0.003775547 0.004279951 0.005759906 0.006103230 0.006720990 0.007337256 0.007944305 0.010748890 0.012199304 0.014839038 0.018278926 0.020416140 0.021893371 0.025092417 0.027205312 0.029071824 0.030028928 0.031032665 0.031829206 0.033682996 0.039690502 0.040241206 0.041227790 0.043327053 0.047726730 0.049248846 0.050309218 0.050657428 0.051159376 0.051372908 0.052177041 0.053189857 0.055108603 0.058694828 0.065017872 0.065865876 0.067784162 0.072273128 0.074135436 0.075311045 0.077213608 0.078098822 0.080190141 0.080968160 0.082424309 0.085264938 0.088037251 0.098774575 0.104508244 0.107251341 0.111153814 0.112848038 0.113116310 0.114157165 0.120409464 0.124404476 0.129648980 0.136121139 0.142577506 0.145122314 0.150385072 0.153451519 0.158531018 0.161534011 0.168894006 0.171838887 0.177566532 0.183176347 0.186922528 0.205343677 0.211690806 0.216497596 0.220311661 0.236610556 0.252691492 0.257679876 0.306665038 0.312828497 0.335729846 0.373428314 0.406488789 0.465722695 0.521207803 0.536929313 0.558590050 0.581074088 0.617484280 0.634537117 0.681507248 0.732275331 0.735897617 0.756977369 0.760325097 0.762124099 0.767859575 0.780488434 0.780837995 0.785525315 0.790730584 0.794194682 0.808746797 0.812769697 0.818009518 0.837381186 0.847021223 0.856472489 0.856523178 0.862471782 0.882152816 0.887167323 0.903591642 0.911401614 0.919631409 0.920719402 0.924748791 0.983692425 1.378997174 1.452970777</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="-0.29178405" y3="-1.89487266" z3="3.04644374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.11317576" y3="-1.36696958" z3="2.09035698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.20103934" y3="-2.97974141" z3="2.85515911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.5207722" y3="-1.61016351" z3="3.73999671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.65414693" y3="-1.53789223" z3="3.63404244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.80594553" y3="-2.07586914" z3="4.58579184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.45802475" y3="-1.89550021" z3="2.96280842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.83900391" y3="-0.03929798" z3="3.87914618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.84718597" y3="0.49207609" z3="2.90551296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.96362374" y3="0.3469564" z3="4.43634003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.111016" y3="0.28825349" z3="4.66984446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.99042458" y3="-0.13144534" z3="4.1491584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.24685496" y3="1.38191388" z3="4.75213578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.07991278" y3="-0.31876423" z3="6.07489872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.01450713" y3="-0.21194901" z3="8.37043841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.73469113" y3="-1.02984693" z3="8.55235367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.15774188" y3="0.5197327" z3="9.19742468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.576467" y3="-0.75176078" z3="8.49249021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.43416504" y3="-1.18920768" z3="9.50297055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.12984699" y3="0.09930991" z3="8.42317024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.18032499" y3="-1.79241217" z3="7.44174766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.87736619" y3="-2.08426749" z3="7.60892425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.22456307" y3="-1.32338993" z3="6.44025125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.05741896" y3="-3.04540794" z3="7.43185804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.0835521" y3="-2.75955419" z3="7.13623964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.11933668" y3="-3.45627935" z3="8.45979829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.53160262" y3="-4.12526771" z3="6.48847498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.48053487" y3="-4.46526704" z3="6.7821107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.1948917" y3="-5.00899293" z3="6.47452831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.46536612" y3="-3.74402187" z3="5.45340976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.73317225" y3="-1.36702761" z3="6.28642566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34888105" y3="0.40309914" z3="7.04253464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.6762286" y3="1.18960602" z3="6.67534937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.43930863" y3="1.034212" z3="8.83569105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.16011244" y3="0.49288516" z3="9.75840514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.70723713" y3="0.27319403" z3="8.08050364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.34444211" y3="1.63104148" z3="9.05419384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.28847375" y3="1.90655719" z3="8.33905632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.59011597" y3="2.45790617" z3="7.4318399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.05056826" y3="2.67226383" z3="9.10140159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.02802969" y3="1.10475158" z3="8.00354524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.26531782" y3="0.32564238" z3="7.25453175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.65813964" y3="0.5757554" z3="8.90226715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93646998" y3="2.01946684" z3="7.45768645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.12988887" y3="2.72163231" z3="6.46515984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.18933611" y3="2.33936915" z3="8.23147026">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.2918,-1.8949,3.0464;-.1132,-1.367,2.0904;-.201,-2.9797,2.8552;.5208,-1.6102,3.74;-1.6541,-1.5379,3.634;-1.8059,-2.0759,4.5858;-2.458,-1.8955,2.9628;-1.839,-.0393,3.8791;-1.8472,.4921,2.9055;-.9636,.347,4.4363;-3.111,.2883,4.6698;-3.9904,-.1314,4.1492;-3.2469,1.3819,4.7521;-3.0799,-.3188,6.0749;-2.0145,-.2119,8.3704;-2.7347,-1.0298,8.5524;-2.1577,.5197,9.1974;-.5765,-.7518,8.4925;-.4342,-1.1892,9.503;.1298,.0993,8.4232;-.1803,-1.7924,7.4417;.8774,-2.0843,7.6089;-.2246,-1.3234,6.4403;-1.0574,-3.0454,7.4319;-2.0836,-2.7596,7.1362;-1.1193,-3.4563,8.4598;-.5316,-4.1253,6.4885;.4805,-4.4653,6.7821;-1.1949,-5.009,6.4745;-.4654,-3.744,5.4534;-3.7332,-1.367,6.2864;-2.3489,.4031,7.0425;-1.6762,1.1896,6.6753;-7.4393,1.0342,8.8357;-7.1601,.4929,9.7584;-7.7072,.2732,8.0805;-8.3444,1.631,9.0542;-6.2885,1.9066,8.3391;-6.5901,2.4579,7.4318;-6.0506,2.6723,9.1014;-5.028,1.1048,8.0035;-5.2653,.3256,7.2545;-4.6581,.5758,8.9023;-3.9365,2.0195,7.4577;-4.1299,2.7216,6.4652;-3.1893,2.3394,8.2315;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728084853919</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">0.003260647164 0.000403989168 0.023973866572 0.008522078728</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="132">-0.005114462 -0.000244101 0.000183021 0.000219542 0.000416965 0.000472266 0.001069722 0.001221705 0.001403963 0.001651516 0.001857473 0.002618011 0.003209473 0.003243795 0.003774184 0.004294350 0.005761936 0.006129358 0.006724082 0.007340474 0.007976368 0.010748087 0.012221722 0.014856771 0.018279270 0.020414857 0.021891158 0.025093560 0.027205460 0.029071908 0.030037453 0.031074064 0.031950072 0.033827603 0.039690745 0.040241096 0.041391494 0.043352332 0.047731269 0.049259721 0.050309379 0.050659786 0.051240456 0.051373234 0.052177366 0.053191254 0.055109362 0.058698391 0.065036490 0.065867020 0.067783706 0.072276201 0.074141288 0.075311424 0.077212695 0.078109901 0.080190713 0.080966279 0.082428436 0.085265933 0.088037653 0.098775399 0.104510585 0.107265222 0.111154671 0.112892470 0.113117394 0.114160382 0.120409474 0.124404952 0.129650646 0.136218010 0.142578330 0.145128341 0.150387404 0.153455845 0.158548734 0.161549164 0.168894594 0.171840652 0.177566914 0.183176802 0.186922419 0.205365253 0.211700789 0.216497249 0.220318531 0.236632318 0.252713418 0.257689651 0.306672766 0.312829119 0.335729909 0.373559822 0.406492377 0.465725119 0.521207479 0.537002003 0.558591484 0.581074809 0.618956464 0.634538276 0.681507304 0.732313376 0.735900773 0.756977857 0.760326497 0.762124332 0.767859620 0.780494926 0.781515085 0.785526227 0.790768497 0.794198141 0.808747959 0.812772279 0.818010179 0.837381419 0.847021761 0.856472498 0.856555461 0.862473520 0.882156744 0.887168285 0.903591773 0.911401989 0.919632067 0.920755162 0.924748856 0.983694714 1.379005547 1.452971996</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="-0.29578106" y3="-1.90196448" z3="3.04783218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.10931329" y3="-1.37323758" z3="2.09372871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.213144" y3="-2.98699172" z3="2.85420649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.51634262" y3="-1.62558851" z3="3.74517036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.65731772" y3="-1.5355425" z3="3.63130318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.81721172" y3="-2.07446913" z3="4.5811405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.46145902" y3="-1.88502832" z3="2.95620637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.83149637" y3="-0.03622124" z3="3.87949521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.83486449" y3="0.49744608" z3="2.90715952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.95406664" y3="0.34268786" z3="4.43845618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.10193387" y3="0.29829842" z3="4.66988439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.98350736" y3="-0.11661707" z3="4.14906141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.2323984" y3="1.39249595" z3="4.75261169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.07299937" y3="-0.30947931" z3="6.07437491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.00897359" y3="-0.20223216" z3="8.37132418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.73048077" y3="-1.01804098" z3="8.55678564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.14726842" y3="0.53056037" z3="9.19791382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.5721282" y3="-0.74581623" z3="8.48764704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.42578613" y3="-1.18106731" z3="9.49843816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.13599561" y3="0.10308872" z3="8.4123755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.18502729" y3="-1.79030674" z3="7.43743817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.87257521" y3="-2.08500133" z3="7.59929741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.23347869" y3="-1.32374186" z3="6.43512872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.06636429" y3="-3.04025212" z3="7.4355286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.09257642" y3="-2.75125439" z3="7.14361174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.12471704" y3="-3.44802153" z3="8.46485686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.54948869" y3="-4.12444801" z3="6.49235492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.46251815" y3="-4.46793884" z3="6.7816727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.21646295" y3="-5.00528197" z3="6.48380037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.48702283" y3="-3.74596699" z3="5.4561931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.72457947" y3="-1.35905412" z3="6.28393002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34596442" y3="0.41386723" z3="7.04445765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.67338532" y3="1.20068857" z3="6.67777217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.43595506" y3="1.01609631" z3="8.83036741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.15911354" y3="0.48267885" z3="9.75851834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.69458313" y3="0.24922016" z3="8.07821612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.3459956" y3="1.60862061" z3="9.039474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.28828709" y3="1.89333435" z3="8.33540144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.58875485" y3="2.43530446" z3="7.42153395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.06256449" y3="2.66869532" z3="9.09372779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.02022896" y3="1.09895684" z3="8.01195428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.2507016" y3="0.31340535" z3="7.26907158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.65016458" y3="0.57942462" z3="8.91475322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93348515" y3="2.0172101" z3="7.46107901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.13404934" y3="2.71800879" z3="6.46839866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.18831916" y3="2.34393172" z3="8.23423458">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.2958,-1.902,3.0478;-.1093,-1.3732,2.0937;-.2131,-2.987,2.8542;.5163,-1.6256,3.7452;-1.6573,-1.5355,3.6313;-1.8172,-2.0745,4.5811;-2.4615,-1.885,2.9562;-1.8315,-.0362,3.8795;-1.8349,.4974,2.9072;-.9541,.3427,4.4385;-3.1019,.2983,4.6699;-3.9835,-.1166,4.1491;-3.2324,1.3925,4.7526;-3.073,-.3095,6.0744;-2.009,-.2022,8.3713;-2.7305,-1.018,8.5568;-2.1473,.5306,9.1979;-.5721,-.7458,8.4876;-.4258,-1.1811,9.4984;.136,.1031,8.4124;-.185,-1.7903,7.4374;.8726,-2.085,7.5993;-.2335,-1.3237,6.4351;-1.0664,-3.0403,7.4355;-2.0926,-2.7513,7.1436;-1.1247,-3.448,8.4649;-.5495,-4.1244,6.4924;.4625,-4.4679,6.7817;-1.2165,-5.0053,6.4838;-.487,-3.746,5.4562;-3.7246,-1.3591,6.2839;-2.346,.4139,7.0445;-1.6734,1.2007,6.6778;-7.436,1.0161,8.8304;-7.1591,.4827,9.7585;-7.6946,.2492,8.0782;-8.346,1.6086,9.0395;-6.2883,1.8933,8.3354;-6.5888,2.4353,7.4215;-6.0626,2.6687,9.0937;-5.0202,1.099,8.012;-5.2507,.3134,7.2691;-4.6502,.5794,8.9148;-3.9335,2.0172,7.4611;-4.134,2.718,6.4684;-3.1883,2.3439,8.2342;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728102901220</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">0.000659079021 0.000099729796 0.038008318110 0.008498367615</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="132">-0.005082886 -0.000349151 0.000176768 0.000215754 0.000416810 0.000472708 0.001008129 0.001201621 0.001317853 0.001589332 0.001845273 0.002624560 0.003213693 0.003244796 0.003780687 0.004304196 0.005759360 0.006168302 0.006727462 0.007346086 0.007978573 0.010748019 0.012219548 0.014859074 0.018278840 0.020397318 0.021882482 0.025093932 0.027205565 0.029071660 0.030041918 0.031102049 0.032093697 0.034026014 0.039690925 0.040241925 0.041591836 0.043386321 0.047734455 0.049266205 0.050309461 0.050661746 0.051328634 0.051373614 0.052178279 0.053190205 0.055107597 0.058701977 0.065096723 0.065868451 0.067784306 0.072277711 0.074127188 0.075305477 0.077207759 0.078114899 0.080185303 0.080941400 0.082416383 0.085267924 0.088034211 0.098773228 0.104513702 0.107293191 0.111155574 0.112935638 0.113118771 0.114162629 0.120409585 0.124404973 0.129651694 0.136339531 0.142579313 0.145134403 0.150396913 0.153460636 0.158577394 0.161578185 0.168897285 0.171843369 0.177564908 0.183176853 0.186926928 0.205384479 0.211693980 0.216505876 0.220341455 0.236660920 0.252680962 0.257691697 0.306698445 0.312843142 0.335732177 0.373665805 0.406508634 0.465725555 0.521209814 0.537106379 0.558595002 0.581075611 0.620766276 0.634539083 0.681507512 0.732385215 0.735905866 0.756978580 0.760326788 0.762128835 0.767859426 0.780497268 0.782090722 0.785529662 0.790727514 0.794202515 0.808748932 0.812768259 0.818010550 0.837381307 0.847024847 0.856473376 0.856599228 0.862476070 0.882167295 0.887171367 0.903592899 0.911402023 0.919630942 0.920747276 0.924750547 0.983696040 1.378993473 1.452967485</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="-0.28882662" y3="-1.91065211" z3="3.05693761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.08775533" y3="-1.37945925" z3="2.10687142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.21186986" y3="-2.99559895" z3="2.85996968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.51746586" y3="-1.64285364" z3="3.76455025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.65431931" y3="-1.53703463" z3="3.62693782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.82772482" y3="-2.07679585" z3="4.5741789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.4536327" y3="-1.88024385" z3="2.94265635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.82225927" y3="-0.03705722" z3="3.87633498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.81833307" y3="0.49826122" z3="2.90481618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.94578384" y3="0.33687993" z3="4.44016832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.0947348" y3="0.30189277" z3="4.66174228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.97579445" y3="-0.1104625" z3="4.13797053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.22225946" y3="1.39647967" z3="4.74314691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.07130209" y3="-0.30621306" z3="6.06634352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.01389643" y3="-0.19800879" z3="8.36662028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.7355141" y3="-1.01386674" z3="8.55132083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.15403702" y3="0.53521544" z3="9.19251364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.57742154" y3="-0.74124726" z3="8.48524696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.43164644" y3="-1.17496951" z3="9.4967492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.13044122" y3="0.10763126" z3="8.40900485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.19033198" y3="-1.78704961" z3="7.43644276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.86721552" y3="-2.08146147" z3="7.59873466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.23900167" y3="-1.32183181" z3="6.43358763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.07178246" y3="-3.03698005" z3="7.43572314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.09773317" y3="-2.74828086" z3="7.14241773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.13072295" y3="-3.44360608" z3="8.46554921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.55409655" y3="-4.12191024" z3="6.49392097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.45880645" y3="-4.46288425" z3="6.78287288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.21943351" y3="-5.00396503" z3="6.48746464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.4933936" y3="-3.74500739" z3="5.45706212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.72222481" y3="-1.35713869" z3="6.27259306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.3477722" y3="0.41720532" z3="7.03874198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.67633026" y3="1.20641463" z3="6.67466335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.43019313" y3="1.01061274" z3="8.84795908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.14202803" y3="0.46508458" z3="9.7664312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.70290505" y3="0.25454369" z3="8.08941549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.33445183" y3="1.60525822" z3="9.07748232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.28618428" y3="1.88901935" z3="8.34802523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.59668068" y3="2.43966432" z3="7.44188195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.05174277" y3="2.65906955" z3="9.11127187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.02349765" y3="1.09508031" z3="8.00298487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.26329208" y3="0.32048816" z3="7.25281841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.64719065" y3="0.563093" z3="8.89480968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.94063494" y3="2.01828707" z3="7.45297358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.14243039" y3="2.71865179" z3="6.46050993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19673206" y3="2.34620206" z3="8.22747004">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.2888,-1.9107,3.0569;-.0878,-1.3795,2.1069;-.2119,-2.9956,2.86;.5175,-1.6429,3.7646;-1.6543,-1.537,3.6269;-1.8277,-2.0768,4.5742;-2.4536,-1.8802,2.9427;-1.8223,-.0371,3.8763;-1.8183,.4983,2.9048;-.9458,.3369,4.4402;-3.0947,.3019,4.6617;-3.9758,-.1105,4.138;-3.2223,1.3965,4.7431;-3.0713,-.3062,6.0663;-2.0139,-.198,8.3666;-2.7355,-1.0139,8.5513;-2.154,.5352,9.1925;-.5774,-.7412,8.4852;-.4316,-1.175,9.4967;.1304,.1076,8.409;-.1903,-1.787,7.4364;.8672,-2.0815,7.5987;-.239,-1.3218,6.4336;-1.0718,-3.037,7.4357;-2.0977,-2.7483,7.1424;-1.1307,-3.4436,8.4655;-.5541,-4.1219,6.4939;.4588,-4.4629,6.7829;-1.2194,-5.004,6.4875;-.4934,-3.745,5.4571;-3.7222,-1.3571,6.2726;-2.3478,.4172,7.0387;-1.6763,1.2064,6.6747;-7.4302,1.0106,8.848;-7.142,.4651,9.7664;-7.7029,.2545,8.0894;-8.3345,1.6053,9.0775;-6.2862,1.889,8.348;-6.5967,2.4397,7.4419;-6.0517,2.6591,9.1113;-5.0235,1.0951,8.003;-5.2633,.3205,7.2528;-4.6472,.5631,8.8948;-3.9406,2.0183,7.453;-4.1424,2.7187,6.4605;-3.1967,2.3462,8.2275;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728100413402</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">0.001676207186 0.000253624546 0.032732864448 0.008462382088</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="132">-0.005109386 -0.000141909 0.000186840 0.000272631 0.000300340 0.000421762 0.000823522 0.001163022 0.001285984 0.001562917 0.001859505 0.002626733 0.003240857 0.003243247 0.003804821 0.004305983 0.005764354 0.006168938 0.006716452 0.007337325 0.008070975 0.010762747 0.012218674 0.014867911 0.018277426 0.020398031 0.021884495 0.025092950 0.027205414 0.029072010 0.030050335 0.031114342 0.032100176 0.034033393 0.039690453 0.040243825 0.041633957 0.043396619 0.047738888 0.049270342 0.050309480 0.050662530 0.051357112 0.051376386 0.052178741 0.053190789 0.055101566 0.058707770 0.065063771 0.065869827 0.067777079 0.072277211 0.074128527 0.075314209 0.077208353 0.078094537 0.080189671 0.080908145 0.082410000 0.085254757 0.088032350 0.098775291 0.104513827 0.107293751 0.111155777 0.112963879 0.113120190 0.114167786 0.120409642 0.124403942 0.129652171 0.136354406 0.142581112 0.145123511 0.150396615 0.153459238 0.158574657 0.161575424 0.168900128 0.171842787 0.177564014 0.183177815 0.186934383 0.205372058 0.211672211 0.216504153 0.220346019 0.236662526 0.252453796 0.257701468 0.306696502 0.312848099 0.335733258 0.373680322 0.406513728 0.465730352 0.521209158 0.537096316 0.558602113 0.581077957 0.620966645 0.634538551 0.681505111 0.732376624 0.735904344 0.756978468 0.760326961 0.762129903 0.767859540 0.780497738 0.782209121 0.785529413 0.790723907 0.794207751 0.808746995 0.812707861 0.818009769 0.837377626 0.847026981 0.856475013 0.856594213 0.862475844 0.882149400 0.887167279 0.903593389 0.911400916 0.919631014 0.920735225 0.924750226 0.983695665 1.379006324 1.452937319</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="-0.30304492" y3="-1.91356672" z3="3.0473466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.11068074" y3="-1.38604468" z3="2.09356518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.22985194" y3="-2.99933458" z3="2.8532081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.51075617" y3="-1.64457736" z3="3.74590653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.66223947" y3="-1.53585491" z3="3.62966992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.82809827" y3="-2.07369218" z3="4.57920969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.4687977" y3="-1.87837667" z3="2.95353534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.82438998" y3="-0.03507511" z3="3.87838079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.82367333" y3="0.4991379" z3="2.9062914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.94397658" y3="0.3369166" z3="4.43756183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.09220116" y3="0.30882558" z3="4.66934251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.97713195" y3="-0.09975781" z3="4.14892582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.2151165" y3="1.40386634" z3="4.75229225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.06521633" y3="-0.30037859" z3="6.07306125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.00450548" y3="-0.19300701" z3="8.37196862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.72646646" y3="-1.00802596" z3="8.55888534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.14074574" y3="0.54007438" z3="9.19851186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.56840665" y3="-0.7384716" z3="8.48523442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41941654" y3="-1.17139313" z3="9.49661414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.14066234" y3="0.10908547" z3="8.40532574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.18721714" y3="-1.78634568" z3="7.43629254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.86981072" y3="-2.08390961" z3="7.59627093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.23669097" y3="-1.32194996" z3="6.43303301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.07284913" y3="-3.03327401" z3="7.43906894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.09800291" y3="-2.7413364" z3="7.14631401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.13219141" y3="-3.43752327" z3="8.46980319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.56029977" y3="-4.12197962" z3="6.49895724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.45020232" y3="-4.46836545" z3="6.78919946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.23054922" y3="-5.00007337" z3="6.49288578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.49652475" y3="-3.74673176" z3="5.46169066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.71401791" y3="-1.3524512" z3="6.2793704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34238861" y3="0.42397538" z3="7.04576455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.6715039" y3="1.21328694" z3="6.68098306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.43381894" y3="1.00010141" z3="8.82541916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.15569733" y3="0.45409158" z3="9.74584522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.6949077" y3="0.24437028" z3="8.06283393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.34267738" y3="1.5911633" z3="9.04474946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.28636794" y3="1.88235628" z3="8.34027292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.58731374" y3="2.43350004" z3="7.43196573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.06161571" y3="2.65053035" z3="9.10723217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.0181871" y3="1.09190365" z3="8.0076718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.25030234" y3="0.31384916" z3="7.25832327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.6467557" y3="0.56403758" z3="8.90421533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93358161" y3="2.01631038" z3="7.46251708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.13462319" y3="2.7201468" z3="6.47199164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19335624" y3="2.34442349" z3="8.24037945">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.303,-1.9136,3.0473;-.1107,-1.386,2.0936;-.2299,-2.9993,2.8532;.5108,-1.6446,3.7459;-1.6622,-1.5359,3.6297;-1.8281,-2.0737,4.5792;-2.4688,-1.8784,2.9535;-1.8244,-.0351,3.8784;-1.8237,.4991,2.9063;-.944,.3369,4.4376;-3.0922,.3088,4.6693;-3.9771,-.0998,4.1489;-3.2151,1.4039,4.7523;-3.0652,-.3004,6.0731;-2.0045,-.193,8.372;-2.7265,-1.008,8.5589;-2.1407,.5401,9.1985;-.5684,-.7385,8.4852;-.4194,-1.1714,9.4966;.1407,.1091,8.4053;-.1872,-1.7863,7.4363;.8698,-2.0839,7.5963;-.2367,-1.3219,6.433;-1.0728,-3.0333,7.4391;-2.098,-2.7413,7.1463;-1.1322,-3.4375,8.4698;-.5603,-4.122,6.499;.4502,-4.4684,6.7892;-1.2305,-5.0001,6.4929;-.4965,-3.7467,5.4617;-3.714,-1.3525,6.2794;-2.3424,.424,7.0458;-1.6715,1.2133,6.681;-7.4338,1.0001,8.8254;-7.1557,.4541,9.7458;-7.6949,.2444,8.0628;-8.3427,1.5912,9.0447;-6.2864,1.8824,8.3403;-6.5873,2.4335,7.432;-6.0616,2.6505,9.1072;-5.0182,1.0919,8.0077;-5.2503,.3138,7.2583;-4.6468,.564,8.9042;-3.9336,2.0163,7.4625;-4.1346,2.7201,6.472;-3.1934,2.3444,8.2404;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728105385221</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">0.000713188627 0.000129044988 0.028437141715 0.008310126131</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="132">-0.005205774 0.000114914 0.000186008 0.000216952 0.000281386 0.000417348 0.000746577 0.001166392 0.001264909 0.001516183 0.001831835 0.002624616 0.003242274 0.003262303 0.003820525 0.004310941 0.005768101 0.006172744 0.006706229 0.007331670 0.008163907 0.010790002 0.012214625 0.014880153 0.018284118 0.020385972 0.021883577 0.025092344 0.027206081 0.029072317 0.030055413 0.031117978 0.032103366 0.034034118 0.039690305 0.040248840 0.041649216 0.043401090 0.047745603 0.049269342 0.050311303 0.050664760 0.051359440 0.051375072 0.052178331 0.053191707 0.055102032 0.058713695 0.065066180 0.065869650 0.067783368 0.072275820 0.074101740 0.075324512 0.077221793 0.078092871 0.080193070 0.080891179 0.082402187 0.085247960 0.088032985 0.098775954 0.104514602 0.107284524 0.111156289 0.112979147 0.113124327 0.114169772 0.120409628 0.124404605 0.129654490 0.136360897 0.142587273 0.145119969 0.150402695 0.153459441 0.158572807 0.161583562 0.168906789 0.171841873 0.177565083 0.183179387 0.186962588 0.205394570 0.211655840 0.216562239 0.220343663 0.236645962 0.252153453 0.257736758 0.306726202 0.312847815 0.335751841 0.373645978 0.406535179 0.465751085 0.521206887 0.537187808 0.558628855 0.581084061 0.621073224 0.634538525 0.681504586 0.732329357 0.735890284 0.756978060 0.760324331 0.762125898 0.767858089 0.780498588 0.782168715 0.785528677 0.790676117 0.794229607 0.808747731 0.812536549 0.818008126 0.837377793 0.847029569 0.856487126 0.856602690 0.862473587 0.882158176 0.887183501 0.903594341 0.911398939 0.919640732 0.920701457 0.924756151 0.983691462 1.379201252 1.452922666</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="-0.30188646" y3="-1.91709041" z3="3.05225789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.09710434" y3="-1.38505865" z3="2.10368593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.23449659" y3="-3.00206937" z3="2.85207747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.50724948" y3="-1.65837109" z3="3.75983171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.66350075" y3="-1.53324709" z3="3.62451275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.84136658" y3="-2.07475294" z3="4.56977243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.46613185" y3="-1.86682126" z3="2.93946492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.81814305" y3="-0.03264224" z3="3.87951312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.8117989" y3="0.50588823" z3="2.90989327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.93731732" y3="0.33227537" z3="4.4426682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.08631003" y3="0.31445807" z3="4.66868623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.97146858" y3="-0.09165093" z3="4.14686253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.20692237" y3="1.40966337" z3="4.75256308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.06238461" y3="-0.2947926" z3="6.07221558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.00346822" y3="-0.18813715" z3="8.37212007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.72677244" y3="-1.00157777" z3="8.56060963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.13548266" y3="0.54487398" z3="9.1992631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.56815258" y3="-0.73714366" z3="8.48104964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41710609" y3="-1.16993263" z3="9.49219399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.14270257" y3="0.10874433" z3="8.39875142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.19195456" y3="-1.7865341" z3="7.43178989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.8664368" y3="-2.08222148" z3="7.58562579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.24833764" y3="-1.32421936" z3="6.42799824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.07522172" y3="-3.0348277" z3="7.44277034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.10338647" y3="-2.74430524" z3="7.16002444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.1229619" y3="-3.43951789" z3="8.4737736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.57123103" y3="-4.12222367" z3="6.4964003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.44509597" y3="-4.46332968" z3="6.77183427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.2371544" y3="-5.00351483" z3="6.50118427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.52496189" y3="-3.74804225" z3="5.45805226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.71005052" y3="-1.34721633" z3="6.27755859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34392996" y3="0.43153922" z3="7.04753672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.67062529" y3="1.21862045" z3="6.68262215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.43190022" y3="0.99234136" z3="8.82668842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.15315282" y3="0.46308465" z3="9.75690179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.68266666" y3="0.22147626" z3="8.07506923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.34754772" y3="1.57855734" z3="9.03242608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.28965943" y3="1.87703153" z3="8.33263547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.59080703" y3="2.41121723" z3="7.41419753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.07436481" y3="2.65875008" z3="9.0882468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.01334827" y3="1.09142143" z3="8.01853319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.23571462" y3="0.29840432" z3="7.28062747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.6415968" y3="0.58155988" z3="8.9264713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93198453" y3="2.01438777" z3="7.46322915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.14101285" y3="2.71376298" z3="6.47021285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19206908" y3="2.35163868" z3="8.23748516">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.3019,-1.9171,3.0523;-.0971,-1.3851,2.1037;-.2345,-3.0021,2.8521;.5072,-1.6584,3.7598;-1.6635,-1.5332,3.6245;-1.8414,-2.0748,4.5698;-2.4661,-1.8668,2.9395;-1.8181,-.0326,3.8795;-1.8118,.5059,2.9099;-.9373,.3323,4.4427;-3.0863,.3145,4.6687;-3.9715,-.0917,4.1469;-3.2069,1.4097,4.7526;-3.0624,-.2948,6.0722;-2.0035,-.1881,8.3721;-2.7268,-1.0016,8.5606;-2.1355,.5449,9.1993;-.5682,-.7371,8.481;-.4171,-1.1699,9.4922;.1427,.1087,8.3988;-.192,-1.7865,7.4318;.8664,-2.0822,7.5856;-.2483,-1.3242,6.428;-1.0752,-3.0348,7.4428;-2.1034,-2.7443,7.16;-1.123,-3.4395,8.4738;-.5712,-4.1222,6.4964;.4451,-4.4633,6.7718;-1.2372,-5.0035,6.5012;-.525,-3.748,5.4581;-3.7101,-1.3472,6.2776;-2.3439,.4315,7.0475;-1.6706,1.2186,6.6826;-7.4319,.9923,8.8267;-7.1532,.4631,9.7569;-7.6827,.2215,8.0751;-8.3475,1.5786,9.0324;-6.2897,1.877,8.3326;-6.5908,2.4112,7.4142;-6.0744,2.6588,9.0882;-5.0133,1.0914,8.0185;-5.2357,.2984,7.2806;-4.6416,.5816,8.9265;-3.932,2.0144,7.4632;-4.141,2.7138,6.4702;-3.1921,2.3516,8.2375;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728106100853</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">0.000829602129 0.000157197334 0.029919179405 0.008526747778</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="132">-0.005304209 -0.000035872 0.000105799 0.000182173 0.000246332 0.000420024 0.000788545 0.001187999 0.001342066 0.001552288 0.001852799 0.002621777 0.003241073 0.003260779 0.003813568 0.004319091 0.005769639 0.006157354 0.006682563 0.007325110 0.008181074 0.010801838 0.012216386 0.014904476 0.018277302 0.020373516 0.021884640 0.025092337 0.027206413 0.029072388 0.030057463 0.031127427 0.032110445 0.034077086 0.039690394 0.040248761 0.041661329 0.043404571 0.047746115 0.049271156 0.050311066 0.050664709 0.051368614 0.051392181 0.052178384 0.053192301 0.055100762 0.058715685 0.065129993 0.065869172 0.067787916 0.072274352 0.074095064 0.075330161 0.077224579 0.078094780 0.080195878 0.080893541 0.082399003 0.085250266 0.088034042 0.098776674 0.104515737 0.107286748 0.111156048 0.113001468 0.113124619 0.114178858 0.120409804 0.124404732 0.129654594 0.136382163 0.142588335 0.145167961 0.150407072 0.153459036 0.158592242 0.161593189 0.168925670 0.171842020 0.177568483 0.183179373 0.186963432 0.205449016 0.211685053 0.216563778 0.220345643 0.236649140 0.252267625 0.257748117 0.306733005 0.312854740 0.335753272 0.373668300 0.406537519 0.465752615 0.521215136 0.537217923 0.558634904 0.581087884 0.621573910 0.634538613 0.681507190 0.732340678 0.735892337 0.756979683 0.760326950 0.762129516 0.767858265 0.780499451 0.782196015 0.785528830 0.790678252 0.794252410 0.808747333 0.812600035 0.818014268 0.837378386 0.847030292 0.856489771 0.856637887 0.862474389 0.882250463 0.887189365 0.903595108 0.911400233 0.919642313 0.920709649 0.924759458 0.983693047 1.379251215 1.452945049</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="-0.29381376" y3="-1.90824418" z3="3.06076084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.08868786" y3="-1.37408729" z3="2.11344147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.21906093" y3="-2.99251907" z3="2.86001321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.5109192" y3="-1.64523756" z3="3.77171155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.6597362" y3="-1.53300979" z3="3.62814307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.83648956" y3="-2.07454361" z3="4.57364554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.45799622" y3="-1.87281225" z3="2.94113352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.82498477" y3="-0.03333472" z3="3.88061445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.82090867" y3="0.50382701" z3="2.91021601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.94759554" y3="0.33814496" z3="4.44455477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.09625962" y3="0.305684" z3="4.66757224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.97810472" y3="-0.10630017" z3="4.1449568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.22385981" y3="1.40009429" z3="4.75044038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.07128672" y3="-0.30222359" z3="6.07183494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.00898855" y3="-0.19629707" z3="8.37005282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.73221623" y3="-1.010145" z3="8.55716428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.14387802" y3="0.53701189" z3="9.19658904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.57333533" y3="-0.74297654" z3="8.4826381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.42500914" y3="-1.17844651" z3="9.492979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.13604489" y3="0.10454976" z3="8.4051725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.19169139" y3="-1.78813826" z3="7.43114837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.86594009" y3="-2.08469726" z3="7.58950576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.2427222" y3="-1.32150629" z3="6.42899694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.07543847" y3="-3.03658047" z3="7.43198104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.10170455" y3="-2.74574585" z3="7.1416545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.13271148" y3="-3.44369357" z3="8.4617787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.56212581" y3="-4.12221914" z3="6.4884912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.45032679" y3="-4.46701476" z3="6.77580246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.23060937" y3="-5.00228504" z3="6.4822284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.50145013" y3="-3.74432014" z3="5.45182171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.72516186" y3="-1.35073935" z3="6.28047231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34594229" y3="0.42069307" z3="7.04366566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.67181629" y3="1.20682334" z3="6.67761022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.42795396" y3="1.00311195" z3="8.83651809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.14909979" y3="0.49300383" z3="9.77779366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.67564047" y3="0.2174702" z3="8.09996912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.34454506" y3="1.59079141" z3="9.02923094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.28868956" y3="1.88239802" z3="8.32685063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.59137358" y3="2.4020888" z3="7.4006725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.0740344" y3="2.6760733" z3="9.06926939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.01167735" y3="1.09574221" z3="8.02337049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.23216117" y3="0.29484897" z3="7.2948511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.64014394" y3="0.59670857" z3="8.93646337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93174596" y3="2.01592628" z3="7.46026486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.14174889" y3="2.71103608" z3="6.46529775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.18480016" y3="2.35154576" z3="8.22854452">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.2938,-1.9082,3.0608;-.0887,-1.3741,2.1134;-.2191,-2.9925,2.86;.5109,-1.6452,3.7717;-1.6597,-1.533,3.6281;-1.8365,-2.0745,4.5736;-2.458,-1.8728,2.9411;-1.825,-.0333,3.8806;-1.8209,.5038,2.9102;-.9476,.3381,4.4446;-3.0963,.3057,4.6676;-3.9781,-.1063,4.145;-3.2239,1.4001,4.7504;-3.0713,-.3022,6.0718;-2.009,-.1963,8.3701;-2.7322,-1.0101,8.5572;-2.1439,.537,9.1966;-.5733,-.743,8.4826;-.425,-1.1784,9.493;.136,.1045,8.4052;-.1917,-1.7881,7.4311;.8659,-2.0847,7.5895;-.2427,-1.3215,6.429;-1.0754,-3.0366,7.432;-2.1017,-2.7457,7.1417;-1.1327,-3.4437,8.4618;-.5621,-4.1222,6.4885;.4503,-4.467,6.7758;-1.2306,-5.0023,6.4822;-.5015,-3.7443,5.4518;-3.7252,-1.3507,6.2805;-2.3459,.4207,7.0437;-1.6718,1.2068,6.6776;-7.428,1.0031,8.8365;-7.1491,.493,9.7778;-7.6756,.2175,8.1;-8.3445,1.5908,9.0292;-6.2887,1.8824,8.3269;-6.5914,2.4021,7.4007;-6.074,2.6761,9.0693;-5.0117,1.0957,8.0234;-5.2322,.2948,7.2949;-4.6401,.5967,8.9365;-3.9317,2.0159,7.4603;-4.1417,2.711,6.4653;-3.1848,2.3515,8.2285;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728102673649</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">0.000728768495 0.000155473818 0.028360154400 0.008530047098</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="132">-0.005338506 -0.000018567 0.000068153 0.000218180 0.000296155 0.000427950 0.000852543 0.001185180 0.001340051 0.001558621 0.001900613 0.002626202 0.003240981 0.003264015 0.003814224 0.004318299 0.005769990 0.006160704 0.006677329 0.007323518 0.008189772 0.010806366 0.012218404 0.014915449 0.018277471 0.020370704 0.021886519 0.025092717 0.027206848 0.029072080 0.030058388 0.031134385 0.032117909 0.034093065 0.039690580 0.040248812 0.041673348 0.043407905 0.047746453 0.049273232 0.050311392 0.050665558 0.051371334 0.051434030 0.052179902 0.053193496 0.055102761 0.058714915 0.065164857 0.065869050 0.067788407 0.072274540 0.074098024 0.075332043 0.077227295 0.078106925 0.080198821 0.080899561 0.082401330 0.085259659 0.088041196 0.098777959 0.104516621 0.107290531 0.111156271 0.113021224 0.113127656 0.114187702 0.120410414 0.124405063 0.129654797 0.136421076 0.142591130 0.145223868 0.150411764 0.153460829 0.158608103 0.161636411 0.168928682 0.171843738 0.177569375 0.183179589 0.186965862 0.205456741 0.211690450 0.216583652 0.220353527 0.236653898 0.252250432 0.257755115 0.306742400 0.312866583 0.335763082 0.373679888 0.406541329 0.465752731 0.521221378 0.537317526 0.558641088 0.581090357 0.622103339 0.634538846 0.681507767 0.732372045 0.735894675 0.756980704 0.760332712 0.762136959 0.767858402 0.780501045 0.782288794 0.785531929 0.790695157 0.794272895 0.808747564 0.812675078 0.818020928 0.837379395 0.847036555 0.856489666 0.856666493 0.862475553 0.882249773 0.887192208 0.903598065 0.911402215 0.919643114 0.920736729 0.924763357 0.983701284 1.379345980 1.452955138</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="-0.29882405" y3="-1.90702234" z3="3.04865338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.10625639" y3="-1.37735718" z3="2.09630019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.22217003" y3="-2.99200563" z3="2.85280679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.51272573" y3="-1.63712186" z3="3.7491258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.65981079" y3="-1.53385102" z3="3.62890169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.82574426" y3="-2.07327635" z3="4.57741656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.46399187" y3="-1.8775718" z3="2.95088568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.82640743" y3="-0.03406475" z3="3.87914978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.82683695" y3="0.50108633" z3="2.90765583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.94738902" y3="0.33977521" z3="4.43900796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.09531621" y3="0.3052271" z3="4.66986667">
                           <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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.18782982" y3="-1.78901834" z3="7.43540331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.86963283" y3="-2.08587446" z3="7.59387903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.09881473" y3="-2.74521059" z3="7.15099944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.12778846" y3="-3.44187819" z3="8.4703721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.23235994" y3="-5.00324793" z3="6.49315031">
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                        </atom>
                        <atom elementType="H" id="a30" x3="-0.50415446" y3="-3.74828257" z3="5.4595727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.71640471" y3="-1.35408021" z3="6.28229601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34294243" y3="0.42191808" z3="7.04540841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.67151253" y3="1.21003677" z3="6.67923611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.68981909" y3="0.2377476" z3="8.07160897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.34497535" y3="1.59266356" z3="9.03671975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.58818926" y3="2.42583504" z3="7.42114867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.066384" y3="2.66000706" z3="9.09520607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.24473524" y3="0.30852424" z3="7.27055788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.64537096" y3="0.57605584" z3="8.91543692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93292186" y3="2.01638385" z3="7.46178264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.13684701" y3="2.71695479" z3="6.46927411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19022726" y3="2.34707092" z3="8.23597497">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.2988,-1.907,3.0487;-.1063,-1.3774,2.0963;-.2222,-2.992,2.8528;.5127,-1.6371,3.7491;-1.6598,-1.5339,3.6289;-1.8257,-2.0733,4.5774;-2.464,-1.8776,2.9509;-1.8264,-.0341,3.8791;-1.8268,.5011,2.9077;-.9474,.3398,4.439;-3.0953,.3052,4.6699;-3.9785,-.1066,4.1495;-3.2222,1.3997,4.7527;-3.067,-.3029,6.074;-2.0042,-.1942,8.3718;-2.7268,-1.0083,8.5603;-2.1388,.5399,9.1978;-.5683,-.7409,8.4845;-.4194,-1.1739,9.4958;.1414,.1062,8.4044;-.1878,-1.789,7.4354;.8696,-2.0859,7.5939;-.239,-1.3249,6.4321;-1.0725,-3.0366,7.4399;-2.0988,-2.7452,7.151;-1.1278,-3.4419,8.4704;-.5627,-4.1243,6.4968;.4496,-4.4701,6.7821;-1.2324,-5.0032,6.4932;-.5042,-3.7483,5.4596;-3.7164,-1.3541,6.2823;-2.3429,.4219,7.0454;-1.6715,1.21,6.6792;-7.4335,1.0026,8.8265;-7.1563,.4672,9.7534;-7.6898,.2377,8.0716;-8.345,1.5927,9.0367;-6.2876,1.8841,8.3354;-6.5882,2.4258,7.4211;-6.0664,2.66,9.0952;-5.0165,1.0943,8.013;-5.2447,.3085,7.2706;-4.6454,.5761,8.9154;-3.9329,2.0164,7.4618;-4.1368,2.717,6.4693;-3.1902,2.3471,8.236;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728106990677</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">0.000670927325 0.000082382395 0.035946612597 0.008422344949</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="132">-0.005419220 -0.000004881 0.000136415 0.000187134 0.000339541 0.000439513 0.000810400 0.001202235 0.001312133 0.001559983 0.001928233 0.002640183 0.003241885 0.003273161 0.003826894 0.004299294 0.005769597 0.006168574 0.006674268 0.007330653 0.008217437 0.010819539 0.012213959 0.014927316 0.018278367 0.020362837 0.021885494 0.025091790 0.027207066 0.029072837 0.030059574 0.031138925 0.032146605 0.034192542 0.039690633 0.040250720 0.041724132 0.043421391 0.047748165 0.049275888 0.050312312 0.050666742 0.051371510 0.051469139 0.052180659 0.053194390 0.055108304 0.058723308 0.065206872 0.065870427 0.067793159 0.072275603 0.074081908 0.075334019 0.077241088 0.078121854 0.080210221 0.080905643 0.082407449 0.085252083 0.088046607 0.098776759 0.104517117 0.107285378 0.111156698 0.113045286 0.113133439 0.114192844 0.120410585 0.124405814 0.129656112 0.136488229 0.142593526 0.145257427 0.150425156 0.153465680 0.158649060 0.161668669 0.168934755 0.171844644 0.177574302 0.183180350 0.186969236 0.205495757 0.211694972 0.216608453 0.220386375 0.236704817 0.252325768 0.257776511 0.306755967 0.312896718 0.335765255 0.373721001 0.406550957 0.465759528 0.521224916 0.537489016 0.558648124 0.581094594 0.622935798 0.634540179 0.681513371 0.732406569 0.735895369 0.756981613 0.760342283 0.762147178 0.767858835 0.780503663 0.782552630 0.785535332 0.790731023 0.794283521 0.808751969 0.812752057 0.818027376 0.837380647 0.847041033 0.856495799 0.856704354 0.862476228 0.882342567 0.887203092 0.903599374 0.911405543 0.919645107 0.920785004 0.924767479 0.983716925 1.379483233 1.452980070</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="-0.28500282" y3="-1.90950093" z3="3.06279711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.07983904" y3="-1.37980008" z3="2.11288996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.20799689" y3="-2.99452748" z3="2.86733082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.51846905" y3="-1.64140816" z3="3.77318347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.65213137" y3="-1.53441766" z3="3.62745308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.82923381" y3="-2.07299663" z3="4.57457341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.44893777" y3="-1.87794263" z3="2.94059526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.81996317" y3="-0.03420107" z3="3.87492821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.81537738" y3="0.49975531" z3="2.90270936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.94381103" y3="0.34033079" z3="4.43865109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.09271194" y3="0.30622788" z3="4.65932642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.97365301" y3="-0.10601826" z3="4.13544892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.21978164" y3="1.40084481" z3="4.74087464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.07006749" y3="-0.30045998" z3="6.06419505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.01133563" y3="-0.19163688" z3="8.36405912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.7341622" y3="-1.00587912" z3="8.5511937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.14691447" y3="0.54208797" z3="9.19015653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.57579014" y3="-0.73879934" z3="8.47892489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.42885239" y3="-1.17110386" z3="9.49089202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.13470667" y3="0.10776763" z3="8.39947029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.19385692" y3="-1.78832945" z3="7.43176895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.86274174" y3="-2.08660541" z3="7.5936769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.24118991" y3="-1.32504382" z3="6.42788451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.08033329" y3="-3.03470955" z3="7.43491253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.10500995" y3="-2.74247216" z3="7.1408351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.14102105" y3="-3.43762609" z3="8.46600917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.5675843" y3="-4.12510853" z3="6.49653679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.44283994" y3="-4.47128437" z3="6.7876086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.23803605" y3="-5.00318592" z3="6.49145869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.50328444" y3="-3.75144376" z3="5.45879306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.71975807" y3="-1.35137608" z3="6.27125522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34912911" y3="0.42556167" z3="7.03771462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.67549497" y3="1.21184409" z3="6.67194369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.42631838" y3="1.00051367" z3="8.84914663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.13759958" y3="0.46246432" z3="9.77048054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.69153375" y3="0.23764214" z3="8.09527589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.33599012" y3="1.58929015" z3="9.07266637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.28625803" y3="1.88274811" z3="8.34614676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.5967048" y3="2.42501679" z3="7.43638409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.0575968" y3="2.65729445" z3="9.10420862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.01822184" y3="1.09364709" z3="8.01040125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.25212876" y3="0.30948447" z3="7.26732877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.64068077" y3="0.57311859" z3="8.90941965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93770682" y3="2.01554154" z3="7.45263783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.14693974" y3="2.71365245" z3="6.45896598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19478657" y3="2.35149951" z3="8.22477471">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.285,-1.9095,3.0628;-.0798,-1.3798,2.1129;-.208,-2.9945,2.8673;.5185,-1.6414,3.7732;-1.6521,-1.5344,3.6275;-1.8292,-2.073,4.5746;-2.4489,-1.8779,2.9406;-1.82,-.0342,3.8749;-1.8154,.4998,2.9027;-.9438,.3403,4.4387;-3.0927,.3062,4.6593;-3.9737,-.106,4.1354;-3.2198,1.4008,4.7409;-3.0701,-.3005,6.0642;-2.0113,-.1916,8.3641;-2.7342,-1.0059,8.5512;-2.1469,.5421,9.1902;-.5758,-.7388,8.4789;-.4289,-1.1711,9.4909;.1347,.1078,8.3995;-.1939,-1.7883,7.4318;.8627,-2.0866,7.5937;-.2412,-1.325,6.4279;-1.0803,-3.0347,7.4349;-2.105,-2.7425,7.1408;-1.141,-3.4376,8.466;-.5676,-4.1251,6.4965;.4428,-4.4713,6.7876;-1.238,-5.0032,6.4915;-.5033,-3.7514,5.4588;-3.7198,-1.3514,6.2713;-2.3491,.4256,7.0377;-1.6755,1.2118,6.6719;-7.4263,1.0005,8.8491;-7.1376,.4625,9.7705;-7.6915,.2376,8.0953;-8.336,1.5893,9.0727;-6.2863,1.8827,8.3461;-6.5967,2.425,7.4364;-6.0576,2.6573,9.1042;-5.0182,1.0936,8.0104;-5.2521,.3095,7.2673;-4.6407,.5731,8.9094;-3.9377,2.0155,7.4526;-4.1469,2.7137,6.459;-3.1948,2.3515,8.2248;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728104485751</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">0.000784150631 0.000165931745 0.030028699129 0.008533233325</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="132">-0.005461989 -0.000151576 0.000136350 0.000216441 0.000403735 0.000440103 0.000844157 0.001203860 0.001310728 0.001637095 0.001930172 0.002640823 0.003242157 0.003273167 0.003856580 0.004306384 0.005771645 0.006218695 0.006685459 0.007336600 0.008230357 0.010822411 0.012215396 0.014926734 0.018280053 0.020391006 0.021891310 0.025093204 0.027207284 0.029072948 0.030062062 0.031144980 0.032145970 0.034198898 0.039690559 0.040250901 0.041726912 0.043426735 0.047749987 0.049278700 0.050312523 0.050666523 0.051371722 0.051484795 0.052182630 0.053198143 0.055107569 0.058731980 0.065227663 0.065870678 0.067793216 0.072275551 0.074081646 0.075341820 0.077240452 0.078126250 0.080208073 0.080904547 0.082406725 0.085274759 0.088048368 0.098777885 0.104517201 0.107286270 0.111156765 0.113044919 0.113133698 0.114193080 0.120412879 0.124406280 0.129656011 0.136489026 0.142596411 0.145256392 0.150425162 0.153466594 0.158653673 0.161667996 0.168948579 0.171846836 0.177573824 0.183181692 0.186976891 0.205613403 0.211710302 0.216608635 0.220386594 0.236715210 0.252468146 0.257778186 0.306758306 0.312905872 0.335768209 0.373765557 0.406569500 0.465762686 0.521228877 0.537490919 0.558654014 0.581099687 0.622938705 0.634540650 0.681513859 0.732402377 0.735896065 0.756981751 0.760346884 0.762153279 0.767858910 0.780504562 0.782658770 0.785550712 0.790744395 0.794292712 0.808753247 0.812759454 0.818028225 0.837382026 0.847069110 0.856496020 0.856711422 0.862477574 0.882453489 0.887211249 0.903603152 0.911422678 0.919645246 0.920802010 0.924772747 0.983729293 1.379563705 1.453014062</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="-0.28116599" y3="-1.90534906" z3="3.0624502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.07204484" y3="-1.37360633" z3="2.11479762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.20649777" y3="-2.99008004" z3="2.86407072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.52108844" y3="-1.64124179" z3="3.7759845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.64902535" y3="-1.52830817" z3="3.62396057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.83079055" y3="-2.06935027" z3="4.56862563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.44470607" y3="-1.86737637" z3="2.93333968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.8138472" y3="-0.02850556" z3="3.87613821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.8063388" y3="0.50885427" z3="2.90592611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.93792338" y3="0.3422631" z3="4.44297323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.08738354" y3="0.31127977" z3="4.65929958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.96782587" y3="-0.1005851" z3="4.13424964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.21500316" y3="1.40561855" z3="4.74168458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.06557108" y3="-0.29629844" z3="6.06368191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.00727228" y3="-0.18563355" z3="8.36426959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.73159774" y3="-0.99755254" z3="8.55583019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.13772388" y3="0.54997995" z3="9.18949317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.5727022" y3="-0.73607874" z3="8.47294153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.42048205" y3="-1.16492769" z3="9.48551984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.13891893" y3="0.10865381" z3="8.38571389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.20035997" y3="-1.79018188" z3="7.42683104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85700827" y3="-2.0892345" z3="7.58146629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.25501255" y3="-1.33066343" z3="6.42171774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.08870439" y3="-3.03517512" z3="7.44163442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.11508907" y3="-2.74193195" z3="7.15498314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.14089458" y3="-3.43475383" z3="8.47445592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.58657253" y3="-4.1292679" z3="6.50196277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.42664059" y3="-4.47526994" z3="6.78346506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.25780355" y3="-5.00688512" z3="6.50718096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.53331314" y3="-3.7592265" z3="5.46236044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.71507629" y3="-1.34772105" z3="6.26989454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34702409" y3="0.43050712" z3="7.03810316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.67470215" y3="1.21888428" z3="6.67295437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.4219972" y3="0.99053936" z3="8.85214517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.1318797" y3="0.47335469" z3="9.78682128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.67922773" y3="0.21058353" z3="8.11227258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.33546808" y3="1.57786939" z3="9.06026015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.28764221" y3="1.87275062" z3="8.33641054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.60034843" y3="2.39816467" z3="7.41606421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.06578011" y3="2.66273107" z3="9.08221482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.01346213" y3="1.0875532" z3="8.01566754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.23970264" y3="0.29346555" z3="7.28105783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.63594781" y3="0.58016948" z3="8.92163535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93731876" y3="2.01215325" z3="7.45290836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.15065842" y3="2.70702693" z3="6.45857818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19573772" y3="2.35325851" z3="8.223892">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.2812,-1.9053,3.0625;-.072,-1.3736,2.1148;-.2065,-2.9901,2.8641;.5211,-1.6412,3.776;-1.649,-1.5283,3.624;-1.8308,-2.0694,4.5686;-2.4447,-1.8674,2.9333;-1.8138,-.0285,3.8761;-1.8063,.5089,2.9059;-.9379,.3423,4.443;-3.0874,.3113,4.6593;-3.9678,-.1006,4.1342;-3.215,1.4056,4.7417;-3.0656,-.2963,6.0637;-2.0073,-.1856,8.3643;-2.7316,-.9976,8.5558;-2.1377,.55,9.1895;-.5727,-.7361,8.4729;-.4205,-1.1649,9.4855;.1389,.1087,8.3857;-.2004,-1.7902,7.4268;.857,-2.0892,7.5815;-.255,-1.3307,6.4217;-1.0887,-3.0352,7.4416;-2.1151,-2.7419,7.155;-1.1409,-3.4348,8.4745;-.5866,-4.1293,6.502;.4266,-4.4753,6.7835;-1.2578,-5.0069,6.5072;-.5333,-3.7592,5.4624;-3.7151,-1.3477,6.2699;-2.347,.4305,7.0381;-1.6747,1.2189,6.673;-7.422,.9905,8.8521;-7.1319,.4734,9.7868;-7.6792,.2106,8.1123;-8.3355,1.5779,9.0603;-6.2876,1.8728,8.3364;-6.6003,2.3982,7.4161;-6.0658,2.6627,9.0822;-5.0135,1.0876,8.0157;-5.2397,.2935,7.2811;-4.6359,.5802,8.9216;-3.9373,2.0122,7.4529;-4.1507,2.707,6.4586;-3.1957,2.3533,8.2239;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728102340006</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">0.001781688990 0.000294335302 0.031622091148 0.008523885170</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="132">-0.005492580 -0.000055289 0.000135409 0.000203199 0.000401740 0.000447308 0.000861599 0.001206385 0.001335625 0.001701282 0.001964852 0.002640270 0.003243111 0.003277894 0.003856787 0.004314500 0.005778238 0.006244240 0.006690126 0.007338143 0.008248705 0.010823136 0.012216720 0.014934706 0.018281819 0.020408029 0.021897694 0.025093747 0.027207359 0.029072996 0.030065411 0.031152027 0.032146247 0.034207705 0.039691516 0.040251479 0.041731193 0.043435195 0.047754046 0.049283710 0.050312415 0.050666528 0.051371702 0.051520997 0.052182269 0.053199022 0.055108296 0.058736193 0.065225612 0.065870571 0.067796270 0.072276331 0.074081343 0.075349976 0.077243407 0.078128820 0.080210355 0.080905465 0.082410149 0.085284103 0.088056345 0.098782400 0.104517254 0.107286626 0.111156728 0.113059861 0.113138937 0.114201231 0.120413333 0.124407613 0.129656029 0.136499397 0.142596826 0.145259781 0.150425777 0.153467648 0.158655515 0.161670604 0.168955249 0.171846869 0.177574454 0.183181765 0.186976791 0.205681831 0.211729623 0.216611262 0.220386918 0.236718353 0.252503015 0.257779367 0.306758813 0.312905726 0.335769084 0.373818916 0.406572818 0.465762735 0.521229059 0.537494764 0.558654061 0.581099768 0.622964140 0.634541206 0.681514095 0.732408924 0.735897278 0.756981758 0.760347126 0.762153280 0.767858913 0.780504587 0.782777523 0.785551823 0.790746647 0.794293151 0.808753056 0.812783786 0.818028957 0.837387505 0.847081261 0.856497483 0.856728223 0.862479113 0.882547963 0.887225920 0.903610053 0.911426900 0.919645383 0.920814850 0.924781488 0.983747681 1.379789985 1.453068237</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="-0.28982939" y3="-1.90837241" z3="3.05912899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.07776238" y3="-1.37247042" z3="2.11437447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.22053367" y3="-2.99251748" z3="2.85550171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.51365691" y3="-1.65235004" z3="3.77413189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.65598044" y3="-1.52688844" z3="3.62170371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.84012286" y3="-2.07047204" z3="4.56464319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.45317921" y3="-1.85969494" z3="2.93006141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.813944" y3="-0.02685551" z3="3.87810183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.80571584" y3="0.51299823" z3="2.90929905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.9354289" y3="0.33877853" z3="4.44434592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.08490387" y3="0.31661446" z3="4.66413921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.96751475" y3="-0.0935414" z3="4.14149342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.21013292" y3="1.41131506" z3="4.74720062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.06089183" y3="-0.29007789" z3="6.06845553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.99875846" y3="-0.17851986" z3="8.36732555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.72429912" y3="-0.98842879" z3="8.56229421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.12343974" y3="0.55771286" z3="9.19261708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.56526037" y3="-0.73350259" z3="8.47058999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.4104932" y3="-1.16169236" z3="9.48316336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.14903752" y3="0.10867857" z3="8.3797466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.19984475" y3="-1.79041591" z3="7.4249387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85748631" y3="-2.09170979" z3="7.57568142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.25758303" y3="-1.33272516" z3="6.41903059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.09094421" y3="-3.03318091" z3="7.4460004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.11796501" y3="-2.73737461" z3="7.16430757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.1384294" y3="-3.4315615" z3="8.47957308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.5972067" y3="-4.12951751" z3="6.50448158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.41650201" y3="-4.47894016" z3="6.78066514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.27156136" y3="-5.00480677" z3="6.51411232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.54857262" y3="-3.7603874" z3="5.46420402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.70825663" y3="-1.34193634" z3="6.27635844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34358343" y3="0.43953825" z3="7.04285686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.66982291" y3="1.22475162" z3="6.67521181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.42405812" y3="0.97780069" z3="8.83324036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.14380859" y3="0.46334379" z3="9.77001034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.66444172" y3="0.19507727" z3="8.09105234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.34708339" y3="1.55694555" z3="9.02863806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.28856952" y3="1.86623049" z3="8.33102479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.59191666" y3="2.38572795" z3="7.40583482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.0823875" y3="2.65899383" z3="9.07697194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.00477752" y3="1.08815602" z3="8.02914373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.22071737" y3="0.28201276" z3="7.30360674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.62856883" y3="0.59558681" z3="8.94511942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93107303" y3="2.01225531" z3="7.45885519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.15284969" y3="2.70465021" z3="6.46229313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.18843862" y3="2.3612282" z3="8.22635772">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.2898,-1.9084,3.0591;-.0778,-1.3725,2.1144;-.2205,-2.9925,2.8555;.5137,-1.6524,3.7741;-1.656,-1.5269,3.6217;-1.8401,-2.0705,4.5646;-2.4532,-1.8597,2.9301;-1.8139,-.0269,3.8781;-1.8057,.513,2.9093;-.9354,.3388,4.4443;-3.0849,.3166,4.6641;-3.9675,-.0935,4.1415;-3.2101,1.4113,4.7472;-3.0609,-.2901,6.0685;-1.9988,-.1785,8.3673;-2.7243,-.9884,8.5623;-2.1234,.5577,9.1926;-.5653,-.7335,8.4706;-.4105,-1.1617,9.4832;.149,.1087,8.3797;-.1998,-1.7904,7.4249;.8575,-2.0917,7.5757;-.2576,-1.3327,6.419;-1.0909,-3.0332,7.446;-2.118,-2.7374,7.1643;-1.1384,-3.4316,8.4796;-.5972,-4.1295,6.5045;.4165,-4.4789,6.7807;-1.2716,-5.0048,6.5141;-.5486,-3.7604,5.4642;-3.7083,-1.3419,6.2764;-2.3436,.4395,7.0429;-1.6698,1.2248,6.6752;-7.4241,.9778,8.8332;-7.1438,.4633,9.77;-7.6644,.1951,8.0911;-8.3471,1.5569,9.0286;-6.2886,1.8662,8.331;-6.5919,2.3857,7.4058;-6.0824,2.659,9.077;-5.0048,1.0882,8.0291;-5.2207,.282,7.3036;-4.6286,.5956,8.9451;-3.9311,2.0123,7.4589;-4.1528,2.7047,6.4623;-3.1884,2.3612,8.2264;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728100023202</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">0.002099779216 0.000342111548 0.030548002359 0.008537619907</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="132">-0.005507668 -0.000103917 0.000086507 0.000196220 0.000404055 0.000434645 0.000853864 0.001203179 0.001347996 0.001741422 0.002208293 0.002639908 0.003244401 0.003290298 0.003855587 0.004360407 0.005809688 0.006301482 0.006693433 0.007339270 0.008240047 0.010820151 0.012218494 0.014927821 0.018282656 0.020421832 0.021906029 0.025093358 0.027207398 0.029072447 0.030067886 0.031154638 0.032150303 0.034249708 0.039691065 0.040252485 0.041735220 0.043446068 0.047759321 0.049287200 0.050312522 0.050666196 0.051371625 0.051564884 0.052181615 0.053200687 0.055106899 0.058742669 0.065230530 0.065869826 0.067806130 0.072276745 0.074079225 0.075360094 0.077252929 0.078126542 0.080217884 0.080905578 0.082413111 0.085285383 0.088070171 0.098785107 0.104517347 0.107284670 0.111156518 0.113077203 0.113169346 0.114218506 0.120414239 0.124409835 0.129656667 0.136520378 0.142597264 0.145278719 0.150427408 0.153468291 0.158671152 0.161677668 0.168953228 0.171846703 0.177573084 0.183182236 0.186976787 0.205745221 0.211752564 0.216611178 0.220386305 0.236717737 0.252492840 0.257783244 0.306758514 0.312906551 0.335769255 0.373844902 0.406572290 0.465763369 0.521228802 0.537512339 0.558653906 0.581100049 0.623020354 0.634541223 0.681514191 0.732414580 0.735899488 0.756982821 0.760347808 0.762153333 0.767860390 0.780504705 0.782806078 0.785551751 0.790762357 0.794293484 0.808752525 0.813011571 0.818029307 0.837388226 0.847097380 0.856501021 0.856794179 0.862478761 0.882597994 0.887226415 0.903612187 0.911428297 0.919645385 0.920858266 0.924786839 0.983766175 1.380242117 1.453254163</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="-0.30801791" y3="-1.91557853" z3="3.04965172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.10069234" y3="-1.3823858" z3="2.10231014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.24527242" y3="-3.00024123" z3="2.84684205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.50179251" y3="-1.66188665" z3="3.75802612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.667942" y3="-1.52735831" z3="3.62272504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.84836295" y3="-2.07013391" z3="4.5667149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.4717995" y3="-1.8559939" z3="2.93677819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.81656721" y3="-0.02685228" z3="3.88123858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.81022529" y3="0.51372532" z3="2.91280941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.9335995" y3="0.33387498" z3="4.44362775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.08188057" y3="0.32250785" z3="4.67374547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.96918785" y3="-0.08222534" z3="4.15451903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.20094702" y3="1.41768842" z3="4.75826561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.05432674" y3="-0.28676092" z3="6.07689965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.99107051" y3="-0.17693737" z3="8.37523202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.7165648" y3="-0.98669413" z3="8.57108927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.11417771" y3="0.55893702" z3="9.20110936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.55749845" y3="-0.73194405" z3="8.47465403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.39999386" y3="-1.16071768" z3="9.48645709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.1562166" y3="0.11046277" z3="8.38236352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.19503616" y3="-1.78792483" z3="7.42696544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.86295907" y3="-2.08873472" z3="7.57397003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.2563888" y3="-1.32955469" z3="6.42161885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.08549145" y3="-3.03116945" z3="7.4499982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.11374313" y3="-2.7354094" z3="7.17278466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.12837627" y3="-3.43109593" z3="8.48316963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.59493919" y3="-4.12562031" z3="6.50470306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.42043083" y3="-4.47381762" z3="6.77562502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.26785786" y3="-5.0017804" z3="6.51618557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.55168551" y3="-3.75496927" z3="5.46475708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.6999481" y3="-1.34028406" z3="6.28337934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.3372265" y3="0.44173509" z3="7.05169328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.66603716" y3="1.23045594" z3="6.68535978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.42902601" y3="0.97162715" z3="8.81065626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.15702973" y3="0.45635757" z3="9.75154018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.66385741" y3="0.1905068" z3="8.06526375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.3508152" y3="1.55233243" z3="8.99809006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.28966773" y3="1.86200766" z3="8.32029573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.58470384" y3="2.38343974" z3="7.3922003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.0904802" y3="2.65398544" z3="9.06952685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.0035684" y3="1.0859105" z3="8.02802501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.21315072" y3="0.28215372" z3="7.29965561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.63507762" y3="0.59156384" z3="8.94451167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.92573591" y3="2.01220964" z3="7.4701538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.13886833" y3="2.71109133" z3="6.47808349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.18852997" y3="2.3539538" z3="8.24461663">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.308,-1.9156,3.0497;-.1007,-1.3824,2.1023;-.2453,-3.0002,2.8468;.5018,-1.6619,3.758;-1.6679,-1.5274,3.6227;-1.8484,-2.0701,4.5667;-2.4718,-1.856,2.9368;-1.8166,-.0269,3.8812;-1.8102,.5137,2.9128;-.9336,.3339,4.4436;-3.0819,.3225,4.6737;-3.9692,-.0822,4.1545;-3.2009,1.4177,4.7583;-3.0543,-.2868,6.0769;-1.9911,-.1769,8.3752;-2.7166,-.9867,8.5711;-2.1142,.5589,9.2011;-.5575,-.7319,8.4747;-.4,-1.1607,9.4865;.1562,.1105,8.3824;-.195,-1.7879,7.427;.863,-2.0887,7.574;-.2564,-1.3296,6.4216;-1.0855,-3.0312,7.45;-2.1137,-2.7354,7.1728;-1.1284,-3.4311,8.4832;-.5949,-4.1256,6.5047;.4204,-4.4738,6.7756;-1.2679,-5.0018,6.5162;-.5517,-3.755,5.4648;-3.6999,-1.3403,6.2834;-2.3372,.4417,7.0517;-1.666,1.2305,6.6854;-7.429,.9716,8.8107;-7.157,.4564,9.7515;-7.6639,.1905,8.0653;-8.3508,1.5523,8.9981;-6.2897,1.862,8.3203;-6.5847,2.3834,7.3922;-6.0905,2.654,9.0695;-5.0036,1.0859,8.028;-5.2132,.2822,7.2997;-4.6351,.5916,8.9445;-3.9257,2.0122,7.4702;-4.1389,2.7111,6.4781;-3.1885,2.354,8.2446;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728098483547</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">0.001793281189 0.000302824240 0.025142776712 0.008498944634</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="132">-0.005474988 -0.000341670 -0.000209650 0.000141631 0.000326831 0.000406198 0.000664273 0.001203229 0.001329672 0.001755721 0.002262494 0.002637668 0.003244875 0.003304302 0.003874276 0.004362207 0.005808635 0.006328779 0.006691730 0.007335973 0.008241728 0.010821749 0.012224846 0.014924892 0.018285051 0.020429968 0.021911928 0.025089764 0.027207506 0.029072435 0.030068515 0.031153327 0.032158324 0.034359035 0.039690815 0.040255108 0.041732338 0.043452981 0.047763985 0.049289630 0.050312425 0.050664088 0.051371385 0.051664934 0.052179800 0.053201090 0.055116030 0.058749312 0.065236487 0.065871132 0.067815880 0.072283217 0.074095853 0.075372802 0.077260563 0.078133496 0.080231280 0.080912289 0.082419439 0.085285576 0.088082175 0.098788222 0.104519802 0.107292617 0.111156309 0.113086815 0.113204435 0.114237690 0.120415214 0.124411269 0.129657586 0.136588040 0.142598325 0.145337502 0.150433598 0.153471458 0.158702630 0.161713031 0.168955289 0.171846370 0.177572902 0.183182253 0.186979115 0.205848058 0.211799363 0.216650843 0.220384684 0.236725948 0.252505001 0.257784558 0.306759762 0.312916200 0.335768827 0.373916208 0.406570938 0.465763774 0.521231745 0.537580645 0.558653460 0.581101951 0.623453571 0.634541179 0.681514244 0.732436971 0.735902057 0.756983341 0.760348428 0.762153730 0.767861021 0.780505776 0.782930642 0.785551720 0.790840352 0.794295433 0.808753504 0.813116798 0.818029950 0.837388404 0.847108971 0.856504828 0.856861487 0.862479202 0.882633524 0.887227297 0.903614613 0.911431670 0.919646500 0.920910182 0.924792922 0.983786821 1.380605631 1.453431449</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="-0.30891919" y3="-1.90650478" z3="3.04381371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.10668383" y3="-1.36886842" z3="2.09785004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.2409805" y3="-2.99029419" z3="2.83751345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.50161626" y3="-1.65106511" z3="3.75129858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.66979321" y3="-1.52707009" z3="3.62049982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.84545695" y3="-2.07352068" z3="4.56340126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.47343909" y3="-1.85777112" z3="2.93510417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.82561404" y3="-0.02796998" z3="3.88313032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.82430061" y3="0.5151063" z3="2.91606919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.94303452" y3="0.33579024" z3="4.44436888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.09096831" y3="0.31312131" z3="4.67895394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.97694501" y3="-0.09620814" z3="4.16116202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.21576404" y3="1.40757537" z3="4.76483914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.05774123" y3="-0.29683095" z3="6.08182112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.99143843" y3="-0.18528827" z3="8.37798848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71445812" y3="-0.99736879" z3="8.57291903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.11655115" y3="0.54900673" z3="9.20484527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.55606849" y3="-0.73608987" z3="8.47686663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.39669535" y3="-1.1649165" z3="9.48841719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.15488435" y3="0.1086061" z3="8.38481585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.18994624" y3="-1.7902769" z3="7.42867573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.87061572" y3="-2.08358823" z3="7.57195285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.25830541" y3="-1.33309126" z3="6.42323697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.07117966" y3="-3.03988493" z3="7.45618887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.10343067" y3="-2.75097295" z3="7.18695947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.1032335" y3="-3.44208302" z3="8.48902611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.580582" y3="-4.12935447" z3="6.50503924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.44122132" y3="-4.46871307" z3="6.76433007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.24559763" y3="-5.01186834" z3="6.52395812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.5525396" y3="-3.75764487" z3="5.464739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.69966841" y3="-1.35217659" z3="6.28976592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.33989844" y3="0.43378483" z3="7.05501933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.66870165" y3="1.22112338" z3="6.68674774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.43717412" y3="0.98974721" z3="8.80225323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.17179347" y3="0.46618139" z3="9.73887796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.67321225" y3="0.21401164" z3="8.05137335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.35869427" y3="1.57301676" z3="8.99019189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.29022663" y3="1.87461418" z3="8.32002801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.57954413" y3="2.40556116" z3="7.39726243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.08613581" y3="2.65881872" z3="9.07516971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.00935551" y3="1.09064615" z3="8.02356537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.22406992" y3="0.29180451" z3="7.28943843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.64425296" y3="0.58687152" z3="8.93797518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.92377271" y3="2.01217521" z3="7.47187285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.13015493" y3="2.71384639" z3="6.47923735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.18598445" y3="2.34846865" z3="8.24932497">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.3089,-1.9065,3.0438;-.1067,-1.3689,2.0979;-.241,-2.9903,2.8375;.5016,-1.6511,3.7513;-1.6698,-1.5271,3.6205;-1.8455,-2.0735,4.5634;-2.4734,-1.8578,2.9351;-1.8256,-.028,3.8831;-1.8243,.5151,2.9161;-.943,.3358,4.4444;-3.091,.3131,4.679;-3.9769,-.0962,4.1612;-3.2158,1.4076,4.7648;-3.0577,-.2968,6.0818;-1.9914,-.1853,8.378;-2.7145,-.9974,8.5729;-2.1166,.549,9.2048;-.5561,-.7361,8.4769;-.3967,-1.1649,9.4884;.1549,.1086,8.3848;-.1899,-1.7903,7.4287;.8706,-2.0836,7.572;-.2583,-1.3331,6.4232;-1.0712,-3.0399,7.4562;-2.1034,-2.751,7.187;-1.1032,-3.4421,8.489;-.5806,-4.1294,6.505;.4412,-4.4687,6.7643;-1.2456,-5.0119,6.524;-.5525,-3.7576,5.4647;-3.6997,-1.3522,6.2898;-2.3399,.4338,7.055;-1.6687,1.2211,6.6867;-7.4372,.9897,8.8023;-7.1718,.4662,9.7389;-7.6732,.214,8.0514;-8.3587,1.573,8.9902;-6.2902,1.8746,8.32;-6.5795,2.4056,7.3973;-6.0861,2.6588,9.0752;-5.0094,1.0906,8.0236;-5.2241,.2918,7.2894;-4.6443,.5869,8.938;-3.9238,2.0122,7.4719;-4.1302,2.7138,6.4792;-3.186,2.3485,8.2493;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728096217973</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">0.001289511866 0.000255936932 0.035174331042 0.008507708176</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="132">-0.005509950 -0.000422946 0.000044680 0.000232898 0.000380715 0.000481778 0.000803824 0.001204983 0.001343636 0.001756892 0.002269813 0.002637271 0.003245336 0.003306178 0.003885632 0.004361309 0.005815217 0.006330418 0.006692398 0.007337504 0.008249102 0.010823819 0.012225189 0.014925164 0.018285268 0.020431092 0.021915550 0.025090565 0.027207547 0.029073587 0.030069459 0.031153485 0.032158407 0.034358013 0.039690866 0.040255745 0.041744088 0.043458576 0.047764951 0.049290059 0.050312870 0.050664365 0.051371923 0.051747367 0.052179983 0.053202013 0.055117476 0.058749673 0.065246120 0.065872558 0.067817441 0.072286779 0.074099051 0.075373340 0.077262377 0.078136946 0.080234081 0.080911994 0.082423946 0.085287518 0.088083016 0.098788887 0.104520435 0.107294663 0.111156498 0.113089928 0.113231261 0.114249688 0.120415238 0.124412601 0.129658523 0.136646702 0.142599052 0.145361169 0.150434062 0.153472804 0.158705179 0.161712965 0.168957083 0.171847273 0.177573507 0.183182606 0.186982328 0.205919510 0.211863021 0.216662382 0.220390525 0.236740623 0.252525369 0.257786020 0.306759746 0.312931470 0.335771617 0.373961155 0.406573713 0.465763984 0.521232532 0.537666297 0.558656835 0.581104041 0.623687428 0.634542845 0.681514904 0.732447238 0.735903251 0.756984242 0.760349657 0.762159328 0.767862832 0.780505740 0.783037749 0.785551816 0.790917508 0.794298659 0.808756760 0.813225494 0.818032498 0.837388631 0.847110538 0.856504870 0.856972866 0.862479420 0.882647212 0.887228181 0.903615534 0.911432037 0.919649435 0.921016391 0.924801542 0.983796494 1.380643626 1.453464132</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="-0.30266715" y3="-1.90314093" z3="3.04737586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.10822682" y3="-1.36949423" z3="2.09754118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.22639919" y3="-2.98735708" z3="2.84706281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.50782438" y3="-1.63657534" z3="3.75023925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.66434367" y3="-1.53132619" z3="3.62720311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.83177221" y3="-2.07382553" z3="4.57384277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.46777825" y3="-1.87247638" z3="2.94697045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.83038028" y3="-0.03207148" z3="3.88183783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.83223786" y3="0.50570191" z3="2.91178276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.9504926" y3="0.34040009" z3="4.44125118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.098022" y3="0.30532819" z3="4.67554015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.98199005" y3="-0.1075573" z3="4.15703096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.22621705" y3="1.39965892" z3="4.75925323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.06557568" y3="-0.30305368" z3="6.07938183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.99785705" y3="-0.19249385" z3="8.37493101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71997418" y3="-1.00630107" z3="8.566872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.12835779" y3="0.54184594" z3="9.2012979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.56158205" y3="-0.73942211" z3="8.48034837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.40685981" y3="-1.17051156" z3="9.4915933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.14772685" y3="0.10741868" z3="8.3945679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.18728689" y3="-1.78974596" z3="7.43114322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.87134149" y3="-2.08567524" z3="7.58345266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.24511614" y3="-1.32809594" z3="6.42719801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.07130185" y3="-3.03776609" z3="7.44431374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.09941191" y3="-2.74705843" z3="7.16134915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.11941125" y3="-3.44074586" z3="8.47592438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.56780833" y3="-4.12724584" z3="6.5000447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.44652958" y3="-4.47118185" z3="6.77847167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.23616995" y3="-5.00661828" z3="6.50339309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.51736527" y3="-3.75377459" z3="5.46178435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.71260767" y3="-1.35533277" z3="6.28898278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34216015" y3="0.42398417" z3="7.05010667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.67141623" y3="1.21217502" z3="6.68189738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.43612684" y3="1.00070028" z3="8.81248982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.16675985" y3="0.47368524" z3="9.7474643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.68249794" y3="0.22919943" z3="8.06081138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.35018061" y3="1.59037613" z3="9.00876406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.28788369" y3="1.88177847" z3="8.32652259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.5810653" y3="2.4169008" z3="7.40601708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.07508117" y3="2.66237365" z3="9.08324091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.01294494" y3="1.09272604" z3="8.01886876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.23594528" y3="0.30172663" z3="7.28049298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.64643745" y3="0.58064637" z3="8.92671647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.92655694" y3="2.01322923" z3="7.46890902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.1287742" y3="2.71615833" z3="6.47802948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.18634756" y3="2.3432903" z3="8.24557573">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.3027,-1.9031,3.0474;-.1082,-1.3695,2.0975;-.2264,-2.9874,2.8471;.5078,-1.6366,3.7502;-1.6643,-1.5313,3.6272;-1.8318,-2.0738,4.5738;-2.4678,-1.8725,2.947;-1.8304,-.0321,3.8818;-1.8322,.5057,2.9118;-.9505,.3404,4.4413;-3.098,.3053,4.6755;-3.982,-.1076,4.157;-3.2262,1.3997,4.7593;-3.0656,-.3031,6.0794;-1.9979,-.1925,8.3749;-2.72,-1.0063,8.5669;-2.1284,.5418,9.2013;-.5616,-.7394,8.4803;-.4069,-1.1705,9.4916;.1477,.1074,8.3946;-.1873,-1.7897,7.4311;.8713,-2.0857,7.5835;-.2451,-1.3281,6.4272;-1.0713,-3.0378,7.4443;-2.0994,-2.7471,7.1613;-1.1194,-3.4407,8.4759;-.5678,-4.1272,6.5;.4465,-4.4712,6.7785;-1.2362,-5.0066,6.5034;-.5174,-3.7538,5.4618;-3.7126,-1.3553,6.289;-2.3422,.424,7.0501;-1.6714,1.2122,6.6819;-7.4361,1.0007,8.8125;-7.1668,.4737,9.7475;-7.6825,.2292,8.0608;-8.3502,1.5904,9.0088;-6.2879,1.8818,8.3265;-6.5811,2.4169,7.406;-6.0751,2.6624,9.0832;-5.0129,1.0927,8.0189;-5.2359,.3017,7.2805;-4.6464,.5806,8.9267;-3.9266,2.0132,7.4689;-4.1288,2.7162,6.478;-3.1863,2.3433,8.2456;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728101894206</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">0.001867019907 0.000293314445 0.040640270903 0.008885606762</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="132">-0.005569057 -0.000110282 0.000022292 0.000238910 0.000292941 0.000482831 0.000802408 0.001215109 0.001354653 0.001761165 0.002226043 0.002635025 0.003243485 0.003290315 0.003890352 0.004326084 0.005819646 0.006349475 0.006696672 0.007323760 0.008251255 0.010824670 0.012228265 0.014925813 0.018286035 0.020447666 0.021926146 0.025091104 0.027207586 0.029072576 0.030066371 0.031148587 0.032150718 0.034413725 0.039691074 0.040257178 0.041738463 0.043457622 0.047765917 0.049293405 0.050313510 0.050663712 0.051371801 0.051724997 0.052180529 0.053203070 0.055119873 0.058753349 0.065246906 0.065872278 0.067824175 0.072286577 0.074110889 0.075394220 0.077273691 0.078154396 0.080242208 0.080919384 0.082420471 0.085294129 0.088095729 0.098792232 0.104523128 0.107320618 0.111156889 0.113092355 0.113239411 0.114267497 0.120415287 0.124415850 0.129658908 0.136700124 0.142599065 0.145377885 0.150450902 0.153480632 0.158746261 0.161785545 0.168960800 0.171847787 0.177574878 0.183182977 0.186988734 0.205920353 0.211883773 0.216667636 0.220396423 0.236767730 0.252575327 0.257792395 0.306774019 0.312944469 0.335773874 0.373960666 0.406586619 0.465771360 0.521247745 0.537861983 0.558662980 0.581112364 0.624446767 0.634543550 0.681515512 0.732491024 0.735905163 0.756985415 0.760350909 0.762163964 0.767862824 0.780506756 0.783094755 0.785554826 0.790924554 0.794312851 0.808758035 0.813419090 0.818037169 0.837389615 0.847123128 0.856509920 0.857024358 0.862481363 0.882676680 0.887233569 0.903619064 0.911437556 0.919650954 0.921065648 0.924813358 0.983818076 1.381054699 1.453612549</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="-0.29103891" y3="-1.89906397" z3="3.05086672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.10100718" y3="-1.36988311" z3="2.09757476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.20815823" y3="-2.9841534" z3="2.85671427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.51885488" y3="-1.62320535" z3="3.7512435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.6545911" y3="-1.53288715" z3="3.63022275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.81743981" y3="-2.07184467" z3="4.57963827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.45667844" y3="-1.88269419" z3="2.95250351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.83016737" y3="-0.03353436" z3="3.8781517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.83370605" y3="0.50009898" z3="2.90576986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.95333677" y3="0.34639536" z3="4.43745709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.10126671" y3="0.29946739" z3="4.66816018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.98216582" y3="-0.11706129" z3="4.14741065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.23354806" y3="1.39347208" z3="4.75091575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.07099912" y3="-0.30792639" z3="6.07268898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.00555975" y3="-0.19726276" z3="8.36928781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.72703902" y3="-1.01228017" z3="8.55804556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.14113155" y3="0.53683818" z3="9.19502936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.56896673" y3="-0.74218541" z3="8.48251613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41959231" y3="-1.17396607" z3="9.4943924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.13997968" y3="0.10548373" z3="8.40161357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.18722427" y3="-1.79120406" z3="7.43483877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.8702552" y3="-2.08751777" z3="7.59446523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.23777769" y3="-1.32820066" z3="6.43091769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.07159498" y3="-3.03901167" z3="7.44044571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.09804006" y3="-2.74827805" z3="7.15081884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.12719453" y3="-3.44289664" z3="8.47158353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.56169703" y3="-4.12801458" z3="6.4988666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.45117327" y3="-4.47309357" z3="6.78435881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.23133348" y3="-5.00716462" z3="6.49729944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.50387838" y3="-3.75382347" z3="5.46062266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.72001699" y3="-1.35888249" z3="6.28263619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34567182" y3="0.41795534" z3="7.04263371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.67391427" y3="1.20482269" z3="6.6747828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.43311519" y3="1.00976563" z3="8.83234615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.15261152" y3="0.46937431" z3="9.75523095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.69568426" y3="0.24802046" z3="8.07572687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.34285897" y3="1.60150452" z3="9.04940434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.2869531" y3="1.88907569" z3="8.3379014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.59008436" y3="2.4345849" z3="7.42713743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.0596171" y3="2.66172574" z3="9.09881164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.01965896" y3="1.09572699" z3="8.0080681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.25193268" y3="0.31358213" z3="7.26175682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.64826115" y3="0.57159345" z3="8.9078118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93334115" y3="2.01554048" z3="7.45885162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.13503156" y3="2.71738574" z3="6.46653314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19034542" y3="2.34407828" z3="8.23383517">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.291,-1.8991,3.0509;-.101,-1.3699,2.0976;-.2082,-2.9842,2.8567;.5189,-1.6232,3.7512;-1.6546,-1.5329,3.6302;-1.8174,-2.0718,4.5796;-2.4567,-1.8827,2.9525;-1.8302,-.0335,3.8782;-1.8337,.5001,2.9058;-.9533,.3464,4.4375;-3.1013,.2995,4.6682;-3.9822,-.1171,4.1474;-3.2335,1.3935,4.7509;-3.071,-.3079,6.0727;-2.0056,-.1973,8.3693;-2.727,-1.0123,8.558;-2.1411,.5368,9.195;-.569,-.7422,8.4825;-.4196,-1.174,9.4944;.14,.1055,8.4016;-.1872,-1.7912,7.4348;.8703,-2.0875,7.5945;-.2378,-1.3282,6.4309;-1.0716,-3.039,7.4404;-2.098,-2.7483,7.1508;-1.1272,-3.4429,8.4716;-.5617,-4.128,6.4989;.4512,-4.4731,6.7844;-1.2313,-5.0072,6.4973;-.5039,-3.7538,5.4606;-3.72,-1.3589,6.2826;-2.3457,.418,7.0426;-1.6739,1.2048,6.6748;-7.4331,1.0098,8.8323;-7.1526,.4694,9.7552;-7.6957,.248,8.0757;-8.3429,1.6015,9.0494;-6.287,1.8891,8.3379;-6.5901,2.4346,7.4271;-6.0596,2.6617,9.0988;-5.0197,1.0957,8.0081;-5.2519,.3136,7.2618;-4.6483,.5716,8.9078;-3.9333,2.0155,7.4589;-4.135,2.7174,6.4665;-3.1903,2.3441,8.2338;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728103532702</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">0.001071216935 0.000197514732 0.028148674220 0.008656737069</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="132">-0.005598271 -0.000368645 0.000158073 0.000232076 0.000358653 0.000470282 0.000814858 0.001211895 0.001361968 0.001761132 0.002227432 0.002640725 0.003244369 0.003295347 0.003904988 0.004311705 0.005814268 0.006314558 0.006673686 0.007306212 0.008267597 0.010829659 0.012242683 0.014928142 0.018286984 0.020448616 0.021931853 0.025091639 0.027207617 0.029072460 0.030069932 0.031157696 0.032157910 0.034427322 0.039690835 0.040258288 0.041809464 0.043475494 0.047768022 0.049299619 0.050314117 0.050663788 0.051371759 0.051839806 0.052180572 0.053206785 0.055120847 0.058756273 0.065261467 0.065873416 0.067825581 0.072287094 0.074116303 0.075408869 0.077272575 0.078161042 0.080242192 0.080907862 0.082417821 0.085308714 0.088097503 0.098793182 0.104523769 0.107336692 0.111157349 0.113097331 0.113266695 0.114286287 0.120415768 0.124417626 0.129659478 0.136762172 0.142601436 0.145377329 0.150453020 0.153481682 0.158746675 0.161788981 0.168967592 0.171847921 0.177576073 0.183184565 0.186995065 0.205944742 0.211894014 0.216683475 0.220410130 0.236776024 0.252663037 0.257798312 0.306781952 0.312956197 0.335779385 0.374020066 0.406599809 0.465777461 0.521252784 0.537910475 0.558670596 0.581116442 0.624833550 0.634543969 0.681516196 0.732496967 0.735906052 0.756986132 0.760353838 0.762168244 0.767863722 0.780508628 0.783334250 0.785563477 0.790952672 0.794322068 0.808760209 0.813466277 0.818038697 0.837390516 0.847133061 0.856511238 0.857043958 0.862487744 0.882711897 0.887233727 0.903622787 0.911441493 0.919651148 0.921085997 0.924821855 0.983836776 1.381137905 1.453673715</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="-0.2728635" y3="-1.88440673" z3="3.06131673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.07924677" y3="-1.35229417" z3="2.11065731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.18000956" y3="-2.96838851" z3="2.86653618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.52900212" y3="-1.60356508" z3="3.76867601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.64359677" y3="-1.52852191" z3="3.62970717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.80948997" y3="-2.06876491" z3="4.57777778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.43772716" y3="-1.8840594" z3="2.94584513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.83158286" y3="-0.030352" z3="3.87610406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.83645158" y3="0.50265592" z3="2.90344019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.95920933" y3="0.35652044" z3="4.43766434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.10720296" y3="0.29329524" z3="4.66273309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.9837834" y3="-0.13147987" z3="4.14120121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.24858513" y3="1.38644869" z3="4.74295333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.0750857" y3="-0.31098444" z3="6.06875002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.00547179" y3="-0.19557063" z3="8.36328455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.72874044" y3="-1.00807673" z3="8.55657763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.13722734" y3="0.54186546" z3="9.18684146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.57004149" y3="-0.7434297" z3="8.47456306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41890631" y3="-1.1721444" z3="9.48738657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.14041399" y3="0.1024552" z3="8.38875989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.19384335" y3="-1.79661349" z3="7.42906054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.86309733" y3="-2.09542045" z3="7.58711636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.24538494" y3="-1.33626311" z3="6.42417325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.08170108" y3="-3.04190354" z3="7.44001011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.10748033" y3="-2.74925388" z3="7.15034347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.1373482" y3="-3.44205873" z3="8.47246959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.57528739" y3="-4.13533242" z3="6.50200532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.43680596" y3="-4.48087465" z3="6.78770025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.24591897" y3="-5.01314992" z3="6.50412404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.5176352" y3="-3.76489308" z3="5.46267038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.72610056" y3="-1.36030554" z3="6.28240793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.3464769" y3="0.415318" z3="7.03522381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.67638821" y3="1.2031595" z3="6.66517002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.42745088" y3="1.00924628" z3="8.84450899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.14328936" y3="0.48222236" z3="9.7744674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.68843993" y3="0.23833202" z3="8.0974495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.33659164" y3="1.60110288" z3="9.05670595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.2852256" y3="1.886936" z3="8.3389969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.59206572" y3="2.42153082" z3="7.42289574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.05958163" y3="2.66855653" z3="9.09157749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.01602" y3="1.09542659" z3="8.01345756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.24882568" y3="0.30674009" z3="7.2759797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.64000071" y3="0.58120594" z3="8.91594906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93580613" y3="2.01584448" z3="7.45277546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.1432448" y3="2.71172637" z3="6.45859603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.18795895" y3="2.34797471" z3="8.2212777">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.2729,-1.8844,3.0613;-.0792,-1.3523,2.1107;-.18,-2.9684,2.8665;.529,-1.6036,3.7687;-1.6436,-1.5285,3.6297;-1.8095,-2.0688,4.5778;-2.4377,-1.8841,2.9458;-1.8316,-.0304,3.8761;-1.8365,.5027,2.9034;-.9592,.3565,4.4377;-3.1072,.2933,4.6627;-3.9838,-.1315,4.1412;-3.2486,1.3864,4.743;-3.0751,-.311,6.0688;-2.0055,-.1956,8.3633;-2.7287,-1.0081,8.5566;-2.1372,.5419,9.1868;-.57,-.7434,8.4746;-.4189,-1.1721,9.4874;.1404,.1025,8.3888;-.1938,-1.7966,7.4291;.8631,-2.0954,7.5871;-.2454,-1.3363,6.4242;-1.0817,-3.0419,7.44;-2.1075,-2.7493,7.1503;-1.1373,-3.4421,8.4725;-.5753,-4.1353,6.502;.4368,-4.4809,6.7877;-1.2459,-5.0131,6.5041;-.5176,-3.7649,5.4627;-3.7261,-1.3603,6.2824;-2.3465,.4153,7.0352;-1.6764,1.2032,6.6652;-7.4275,1.0092,8.8445;-7.1433,.4822,9.7745;-7.6884,.2383,8.0974;-8.3366,1.6011,9.0567;-6.2852,1.8869,8.339;-6.5921,2.4215,7.4229;-6.0596,2.6686,9.0916;-5.016,1.0954,8.0135;-5.2488,.3067,7.276;-4.64,.5812,8.9159;-3.9358,2.0158,7.4528;-4.1432,2.7117,6.4586;-3.188,2.348,8.2213;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728100142070</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">0.001505022993 0.000242196185 0.026696728892 0.008505524718</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="132">-0.005598915 0.000004269 0.000156682 0.000238311 0.000350161 0.000476059 0.000812770 0.001212266 0.001362550 0.001761494 0.002230899 0.002640944 0.003245299 0.003294527 0.003906163 0.004312182 0.005816546 0.006314781 0.006676340 0.007306283 0.008274484 0.010835119 0.012248465 0.014930819 0.018287141 0.020452369 0.021936093 0.025092223 0.027207599 0.029072802 0.030072406 0.031161461 0.032157927 0.034429614 0.039690871 0.040258694 0.041839435 0.043484957 0.047769590 0.049303008 0.050314324 0.050663839 0.051372050 0.051884831 0.052180530 0.053208421 0.055121437 0.058759695 0.065262223 0.065873643 0.067828447 0.072286905 0.074118625 0.075428274 0.077275229 0.078168272 0.080243627 0.080909045 0.082417883 0.085318577 0.088100730 0.098793695 0.104523816 0.107350654 0.111157354 0.113098132 0.113283524 0.114299811 0.120416014 0.124420891 0.129659871 0.136792397 0.142601437 0.145378922 0.150454565 0.153481706 0.158751555 0.161790319 0.168967882 0.171847952 0.177578636 0.183185948 0.186996484 0.205942801 0.211894190 0.216684473 0.220411823 0.236775536 0.252652855 0.257800520 0.306785694 0.312961585 0.335779390 0.374025926 0.406604447 0.465777446 0.521252763 0.537947570 0.558672271 0.581117399 0.624944012 0.634544328 0.681516410 0.732500886 0.735906868 0.756986151 0.760354018 0.762168230 0.767863780 0.780509545 0.783378325 0.785568055 0.790953043 0.794325587 0.808760285 0.813636835 0.818041102 0.837390541 0.847138987 0.856518560 0.857060333 0.862488726 0.882715988 0.887236480 0.903623056 0.911442542 0.919652130 0.921097434 0.924834072 0.983855426 1.381377524 1.453741500</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="-0.27919367" y3="-1.89891489" z3="3.06197734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.07392303" y3="-1.36677541" z3="2.11353147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.19936344" y3="-2.98346454" z3="2.86442297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.52270096" y3="-1.63026181" z3="3.77412238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.64819102" y3="-1.52814451" z3="3.62515354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.82560729" y3="-2.0692767" z3="4.57072575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.44313084" y3="-1.87194366" z3="2.93614346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.82001657" y3="-0.02887407" z3="3.87581686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.81663005" y3="0.50721689" z3="2.90486516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.94499973" y3="0.34683546" z3="4.44060172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.09398896" y3="0.30593681" z3="4.66044728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.97324269" y3="-0.11047914" z3="4.13704104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.22630016" y3="1.39991629" z3="4.74226932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.06847538" y3="-0.2996326" z3="6.06560762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.00539473" y3="-0.18667263" z3="8.36381488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.72964475" y3="-0.99816178" z3="8.55675051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.13489183" y3="0.54967797" z3="9.18830944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.57095567" y3="-0.73776867" z3="8.47307326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41965447" y3="-1.1665999" z3="9.48587369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.14142323" y3="0.10637734" z3="8.38636479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.19803728" y3="-1.79237909" z3="7.4278643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85879786" y3="-2.09249684" z3="7.58415159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.25070196" y3="-1.33298389" z3="6.42250999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.08754651" y3="-3.03641338" z3="7.44178958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.11339388" y3="-2.74213041" z3="7.15431138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.14121035" y3="-3.43592084" z3="8.47456009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.58594882" y3="-4.13131506" z3="6.50270956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.42569897" y3="-4.48062893" z3="6.78635852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.25990929" y3="-5.00700247" z3="6.50589969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.5292165" y3="-3.76088318" z3="5.46339888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.71782708" y3="-1.35018025" z3="6.27539455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34723401" y3="0.42864703" z3="7.03750416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.67400747" y3="1.21415073" z3="6.66931198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.42275699" y3="0.99278048" z3="8.84706821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.13584477" y3="0.47145902" z3="9.77906927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.67740669" y3="0.21543542" z3="8.10399368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.33846492" y3="1.57799102" z3="9.05460876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.28677006" y3="1.87658334" z3="8.33699938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.59656874" y3="2.40423405" z3="7.41776604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.06665715" y3="2.66375321" z3="9.08504657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.01199024" y3="1.09158795" z3="8.01819373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.23721877" y3="0.29527457" z3="7.28500475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.63474183" y3="0.58616192" z3="8.92585267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93475669" y3="2.01323218" z3="7.45285183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.14981129" y3="2.70739641" z3="6.4572635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19096428" y3="2.35511283" z3="8.22149308">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.2792,-1.8989,3.062;-.0739,-1.3668,2.1135;-.1994,-2.9835,2.8644;.5227,-1.6303,3.7741;-1.6482,-1.5281,3.6252;-1.8256,-2.0693,4.5707;-2.4431,-1.8719,2.9361;-1.82,-.0289,3.8758;-1.8166,.5072,2.9049;-.945,.3468,4.4406;-3.094,.3059,4.6604;-3.9732,-.1105,4.137;-3.2263,1.3999,4.7423;-3.0685,-.2996,6.0656;-2.0054,-.1867,8.3638;-2.7296,-.9982,8.5568;-2.1349,.5497,9.1883;-.571,-.7378,8.4731;-.4197,-1.1666,9.4859;.1414,.1064,8.3864;-.198,-1.7924,7.4279;.8588,-2.0925,7.5842;-.2507,-1.333,6.4225;-1.0875,-3.0364,7.4418;-2.1134,-2.7421,7.1543;-1.1412,-3.4359,8.4746;-.5859,-4.1313,6.5027;.4257,-4.4806,6.7864;-1.2599,-5.007,6.5059;-.5292,-3.7609,5.4634;-3.7178,-1.3502,6.2754;-2.3472,.4286,7.0375;-1.674,1.2142,6.6693;-7.4228,.9928,8.8471;-7.1358,.4715,9.7791;-7.6774,.2154,8.104;-8.3385,1.578,9.0546;-6.2868,1.8766,8.337;-6.5966,2.4042,7.4178;-6.0667,2.6638,9.085;-5.012,1.0916,8.0182;-5.2372,.2953,7.285;-4.6347,.5862,8.9259;-3.9348,2.0132,7.4529;-4.1498,2.7074,6.4573;-3.191,2.3551,8.2215;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728105627700</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">0.000790280829 0.000138125338 0.030993554824 0.008503486722</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="132">-0.005660560 -0.000027414 0.000109477 0.000222638 0.000361920 0.000476507 0.000828164 0.001194374 0.001346718 0.001707278 0.002183986 0.002643087 0.003247569 0.003283335 0.003903451 0.004317224 0.005823530 0.006322971 0.006672857 0.007307059 0.008263206 0.010826051 0.012256842 0.014929903 0.018288084 0.020468205 0.021945759 0.025092259 0.027207384 0.029073119 0.030078147 0.031167375 0.032157997 0.034446587 0.039691708 0.040259931 0.041858056 0.043496211 0.047774023 0.049302856 0.050313983 0.050663443 0.051371521 0.051955991 0.052180522 0.053211871 0.055120522 0.058766510 0.065257417 0.065874200 0.067834925 0.072288508 0.074113622 0.075442455 0.077284118 0.078174297 0.080251278 0.080911557 0.082418769 0.085321985 0.088113007 0.098798134 0.104523664 0.107354383 0.111157311 0.113099568 0.113314720 0.114321908 0.120416469 0.124425109 0.129660147 0.136809869 0.142601544 0.145377287 0.150458583 0.153481458 0.158757518 0.161796626 0.168969540 0.171847910 0.177577857 0.183186059 0.186998214 0.205983545 0.211908384 0.216679077 0.220408340 0.236776142 0.252642527 0.257804793 0.306787055 0.312959302 0.335780309 0.374055396 0.406606197 0.465777412 0.521252506 0.537963701 0.558673290 0.581117602 0.625024573 0.634544420 0.681516120 0.732507736 0.735907977 0.756986535 0.760354318 0.762168310 0.767863811 0.780510897 0.783494230 0.785571318 0.790955023 0.794326934 0.808760185 0.813751953 0.818041659 0.837392708 0.847148124 0.856523489 0.857069790 0.862490470 0.882774420 0.887242752 0.903625646 0.911444311 0.919652624 0.921127601 0.924844242 0.983873886 1.381594004 1.453818621</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="-0.29639721" y3="-1.90920892" z3="3.05295055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.09196269" y3="-1.37551218" z3="2.1053528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.2259177" y3="-2.99373764" z3="2.85156481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.51118278" y3="-1.64912355" z3="3.76187232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.65965569" y3="-1.52941342" z3="3.6238144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.83679601" y3="-2.07154537" z3="4.56883719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.46068205" y3="-1.86518938" z3="2.93789039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.81869211" y3="-0.02917624" z3="3.87864511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.81387366" y3="0.50934273" z3="2.90900355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.93897612" y3="0.33837914" z3="4.44188709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.0878904" y3="0.31404854" z3="4.66767674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.97180889" y3="-0.09562857" z3="4.14650826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.21250982" y3="1.40885393" z3="4.75101723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.06133546" y3="-0.29390601" z3="6.07156394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.99948305" y3="-0.18260271" z3="8.37030586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.72382762" y3="-0.99403045" z3="8.56371711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.1271071" y3="0.55301089" z3="9.19583491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.56500296" y3="-0.73419846" z3="8.47523862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41066095" y3="-1.16310297" z3="9.48750589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.14715954" y3="0.10992509" z3="8.38629502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.19569773" y3="-1.78879676" z3="7.42860983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.86196999" y3="-2.0881682" z3="7.5808177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.25260744" y3="-1.32968685" z3="6.42333512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.08441104" y3="-3.03339564" z3="7.44611747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.11161807" y3="-2.73934972" z3="7.16317825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.13294353" y3="-3.4335379" z3="8.47897659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.58637105" y3="-4.12705059" z3="6.5039069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.42718511" y3="-4.47463738" z3="6.78200284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.25865994" y3="-5.00366371" z3="6.51032281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.5358356" y3="-3.75605645" z3="5.46438888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.70804385" y3="-1.34658148" z3="6.2789437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.3429757" y3="0.43462957" z3="7.04541525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.67076846" y3="1.22214452" z3="6.67853271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.42755996" y3="0.98434499" z3="8.82543721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.150814" y3="0.46253296" z3="9.76048321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.67170649" y3="0.20822658" z3="8.07771142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.34550934" y3="1.56816009" z3="9.0236152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.2870259" y3="1.87032612" z3="8.3308855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.58684068" y3="2.39873593" z3="7.40897779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.07734168" y3="2.6567745" z3="9.08304433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.00782656" y3="1.08805313" z3="8.02343874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.22830549" y3="0.29047104" z3="7.29144561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.63498627" y3="0.58538886" z3="8.93425513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.92944699" y3="2.01200258" z3="7.46248333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.14267269" y3="2.70946157" z3="6.46910691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.18891829" y3="2.35294398" z3="8.23497403">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.2964,-1.9092,3.053;-.092,-1.3755,2.1054;-.2259,-2.9937,2.8516;.5112,-1.6491,3.7619;-1.6597,-1.5294,3.6238;-1.8368,-2.0715,4.5688;-2.4607,-1.8652,2.9379;-1.8187,-.0292,3.8786;-1.8139,.5093,2.909;-.939,.3384,4.4419;-3.0879,.314,4.6677;-3.9718,-.0956,4.1465;-3.2125,1.4089,4.751;-3.0613,-.2939,6.0716;-1.9995,-.1826,8.3703;-2.7238,-.994,8.5637;-2.1271,.553,9.1958;-.565,-.7342,8.4752;-.4107,-1.1631,9.4875;.1472,.1099,8.3863;-.1957,-1.7888,7.4286;.862,-2.0882,7.5808;-.2526,-1.3297,6.4233;-1.0844,-3.0334,7.4461;-2.1116,-2.7393,7.1632;-1.1329,-3.4335,8.479;-.5864,-4.1271,6.5039;.4272,-4.4746,6.782;-1.2587,-5.0037,6.5103;-.5358,-3.7561,5.4644;-3.708,-1.3466,6.2789;-2.343,.4346,7.0454;-1.6708,1.2221,6.6785;-7.4276,.9843,8.8254;-7.1508,.4625,9.7605;-7.6717,.2082,8.0777;-8.3455,1.5682,9.0236;-6.287,1.8703,8.3309;-6.5868,2.3987,7.409;-6.0773,2.6568,9.083;-5.0078,1.0881,8.0234;-5.2283,.2905,7.2914;-4.635,.5854,8.9343;-3.9294,2.012,7.4625;-4.1427,2.7095,6.4691;-3.1889,2.3529,8.235;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728105967904</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">0.000882451453 0.000147712749 0.027423438833 0.008486541915</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="132">-0.005646424 0.000020785 0.000097634 0.000152946 0.000331634 0.000472627 0.000761275 0.001200637 0.001357342 0.001697181 0.002194157 0.002644636 0.003250563 0.003291105 0.003898502 0.004311927 0.005782773 0.006248706 0.006623456 0.007270433 0.008269083 0.010815817 0.012268868 0.014944305 0.018286847 0.020458918 0.021958562 0.025090429 0.027207269 0.029073153 0.030080320 0.031168379 0.032149212 0.034480961 0.039691646 0.040260257 0.041868226 0.043504022 0.047775894 0.049306773 0.050313367 0.050663969 0.051371231 0.052053962 0.052181917 0.053220712 0.055121562 0.058769192 0.065273006 0.065874657 0.067846727 0.072290183 0.074119516 0.075467888 0.077293016 0.078181854 0.080261436 0.080926614 0.082422830 0.085326682 0.088128650 0.098801992 0.104525221 0.107370117 0.111157629 0.113100493 0.113357081 0.114357248 0.120417488 0.124427554 0.129660599 0.136847225 0.142601581 0.145417535 0.150470142 0.153483142 0.158775809 0.161844854 0.168973629 0.171848655 0.177573102 0.183185611 0.187000258 0.205995411 0.211921143 0.216678022 0.220440976 0.236776487 0.252669285 0.257807721 0.306787147 0.312964614 0.335780384 0.374110399 0.406607044 0.465777278 0.521259212 0.538035790 0.558672790 0.581119754 0.625353072 0.634544564 0.681516061 0.732542608 0.735910497 0.756986588 0.760355579 0.762168660 0.767864147 0.780511973 0.783521597 0.785571922 0.790984111 0.794328697 0.808760495 0.813820720 0.818042927 0.837395978 0.847159030 0.856527772 0.857104657 0.862491777 0.882788062 0.887246233 0.903630409 0.911442766 0.919653248 0.921141325 0.924849625 0.983908528 1.381933493 1.453960720</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="-0.30520506" y3="-1.91353734" z3="3.04642901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.11097124" y3="-1.38469642" z3="2.0937561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.23388583" y3="-2.99900152" z3="2.85037781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.50843579" y3="-1.64743369" z3="3.746181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.66413431" y3="-1.53428501" z3="3.62822142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.83216339" y3="-2.07401569" z3="4.57630423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.47060959" y3="-1.87344498" z3="2.95034342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.82350358" y3="-0.03382586" z3="3.88032904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.82163094" y3="0.50259308" z3="2.90952012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.94251258" y3="0.33529278" z3="4.44045894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.09090585" y3="0.3105566" z3="4.67161877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.97594216" y3="-0.09758074" z3="4.15128948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.21367619" y3="1.40550044" z3="4.75548891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.0640109" y3="-0.2984091" z3="6.07519752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.00217924" y3="-0.19064063" z3="8.37377786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.72428687" y3="-1.00511461" z3="8.56239935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.13540573" y3="0.54230697" z3="9.20083112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.56608613" y3="-0.73745903" z3="8.48302594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41475355" y3="-1.1701374" z3="9.49415089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.14363176" y3="0.10944437" z3="8.40105462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.18817902" y3="-1.78630484" z3="7.43370006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.86958831" y3="-2.08324298" z3="7.58993517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.24148061" y3="-1.32301434" z3="6.43017523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.0731151" y3="-3.03366693" z3="7.44119165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.09974459" y3="-2.74206283" z3="7.15354524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.12689004" y3="-3.4376771" z3="8.47224383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.5655988" y3="-4.12265817" z3="6.49840159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.44691472" y3="-4.46891614" z3="6.78247481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.23592432" y3="-5.00101809" z3="6.49677518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.50841216" y3="-3.74775766" z3="5.46068127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.71168843" y3="-1.35061022" z3="6.28200254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34357217" y3="0.42809296" z3="7.04898663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.67082127" y3="1.21505361" z3="6.68289277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.43425516" y3="0.9969326" z3="8.81981837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.16010705" y3="0.46191507" z3="9.7479731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.68578805" y3="0.23076452" z3="8.06394965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.34872349" y3="1.58498017" z3="9.02544982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.2879333" y3="1.88004404" z3="8.3326011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.58535873" y3="2.42049988" z3="7.41668839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.07072404" y3="2.6563912" z3="9.0925578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.01434668" y3="1.09161218" z3="8.0162604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.23883339" y3="0.30276784" z3="7.27482211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.64529521" y3="0.57606859" z3="8.92173398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.9292784" y3="2.01347471" z3="7.46584121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.13479269" y3="2.7159197" z3="6.47392641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.18981355" y3="2.34675622" z3="8.24250441">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.3052,-1.9135,3.0464;-.111,-1.3847,2.0938;-.2339,-2.999,2.8504;.5084,-1.6474,3.7462;-1.6641,-1.5343,3.6282;-1.8322,-2.074,4.5763;-2.4706,-1.8734,2.9503;-1.8235,-.0338,3.8803;-1.8216,.5026,2.9095;-.9425,.3353,4.4405;-3.0909,.3106,4.6716;-3.9759,-.0976,4.1513;-3.2137,1.4055,4.7555;-3.064,-.2984,6.0752;-2.0022,-.1906,8.3738;-2.7243,-1.0051,8.5624;-2.1354,.5423,9.2008;-.5661,-.7375,8.483;-.4148,-1.1701,9.4942;.1436,.1094,8.4011;-.1882,-1.7863,7.4337;.8696,-2.0832,7.5899;-.2415,-1.323,6.4302;-1.0731,-3.0337,7.4412;-2.0997,-2.7421,7.1535;-1.1269,-3.4377,8.4722;-.5656,-4.1227,6.4984;.4469,-4.4689,6.7825;-1.2359,-5.001,6.4968;-.5084,-3.7478,5.4607;-3.7117,-1.3506,6.282;-2.3436,.4281,7.049;-1.6708,1.2151,6.6829;-7.4343,.9969,8.8198;-7.1601,.4619,9.748;-7.6858,.2308,8.0639;-8.3487,1.585,9.0254;-6.2879,1.88,8.3326;-6.5854,2.4205,7.4167;-6.0707,2.6564,9.0926;-5.0143,1.0916,8.0163;-5.2388,.3028,7.2748;-4.6453,.5761,8.9217;-3.9293,2.0135,7.4658;-4.1348,2.7159,6.4739;-3.1898,2.3468,8.2425;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728106490220</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">0.000921884038 0.000160707640 0.022888807282 0.005113407830</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="132">-0.005728039 0.000077522 0.000167359 0.000192964 0.000295590 0.000441536 0.000752726 0.001204026 0.001357025 0.001693930 0.002129297 0.002639499 0.003254525 0.003280226 0.003903545 0.004305176 0.005779386 0.006227305 0.006604638 0.007261697 0.008290646 0.010824232 0.012274878 0.014950496 0.018286464 0.020458112 0.021962129 0.025091614 0.027207383 0.029074671 0.030081136 0.031171745 0.032149173 0.034473512 0.039691904 0.040262289 0.041927023 0.043525049 0.047779233 0.049309696 0.050314160 0.050663457 0.051370783 0.052124984 0.052183661 0.053226789 0.055118403 0.058771646 0.065299620 0.065875957 0.067855651 0.072290961 0.074131588 0.075494937 0.077299415 0.078184191 0.080265386 0.080923422 0.082421071 0.085340660 0.088132286 0.098805828 0.104526743 0.107397062 0.111158029 0.113100686 0.113375708 0.114378330 0.120417607 0.124431423 0.129661202 0.136912090 0.142602744 0.145452344 0.150485457 0.153486607 0.158801523 0.161896347 0.168981647 0.171849317 0.177578463 0.183186185 0.187004664 0.206016045 0.211924341 0.216675210 0.220440697 0.236799677 0.252759803 0.257812771 0.306796446 0.312972434 0.335780512 0.374152476 0.406612018 0.465783626 0.521269158 0.538221796 0.558677150 0.581124432 0.626020579 0.634544783 0.681516212 0.732621138 0.735916290 0.756986714 0.760357882 0.762170601 0.767865909 0.780515013 0.783634956 0.785583917 0.790970573 0.794335615 0.808761371 0.813925657 0.818044438 0.837397323 0.847168697 0.856531062 0.857143684 0.862492716 0.882852331 0.887254226 0.903638437 0.911444345 0.919653972 0.921166059 0.924862642 0.983944276 1.382216708 1.454053035</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="-0.29790853" y3="-1.91562941" z3="3.05327523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.09602332" y3="-1.38510503" z3="2.10330588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.22746854" y3="-3.00073679" z3="2.85539657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.51131403" y3="-1.65292697" z3="3.75923395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.65986386" y3="-1.53466479" z3="3.62635087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.8347517" y3="-2.07455673" z3="4.57303108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.46234226" y3="-1.87219307" z3="2.94313534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.81862822" y3="-0.03409556" z3="3.87810989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.813069" y3="0.50243814" z3="2.90738426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.93916507" y3="0.33410181" z3="4.44115987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.08807813" y3="0.3112671" z3="4.66571393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.97196954" y3="-0.09669368" z3="4.14331422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.21052954" y3="1.40627344" z3="4.74841778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.06462953" y3="-0.29711604" z3="6.06973183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.00638369" y3="-0.18939596" z3="8.36984304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.72936789" y3="-1.00332715" z3="8.55758084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.14061364" y3="0.5440195" z3="9.19638392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.57090089" y3="-0.7369964" z3="8.48173868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.4216428" y3="-1.16957092" z3="9.49320989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.13933579" y3="0.10952001" z3="8.40078401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.19182512" y3="-1.78611305" z3="7.43318123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.86555908" y3="-2.08339886" z3="7.59119178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.24341629" y3="-1.32292988" z3="6.42950461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.07717225" y3="-3.03316372" z3="7.4394451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.10326772" y3="-2.74130387" z3="7.15018676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.13252505" y3="-3.43711597" z3="8.47043316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.56840752" y3="-4.12219819" z3="6.49748662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.44392795" y3="-4.46800342" z3="6.78280178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.23835341" y3="-5.00080876" z3="6.49527206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.51017015" y3="-3.74738586" z3="5.4597651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.71347114" y3="-1.34895306" z3="6.27548958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34480028" y3="0.42847154" z3="7.04409106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.6722365" y3="1.21647301" z3="6.67941556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.42979199" y3="0.99483207" z3="8.83415083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.14725733" y3="0.46027701" z3="9.76010623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.68746769" y3="0.2291496" z3="8.08037982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.34164528" y3="1.58284462" z3="9.04833863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.28795216" y3="1.87866866" z3="8.33801031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.59255512" y3="2.41811629" z3="7.42397186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.06655451" y3="2.65596106" z3="9.09598522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.01570187" y3="1.09167206" z3="8.01355394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.24347996" y3="0.30446347" z3="7.27228922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.64194419" y3="0.57555146" z3="8.91627749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93471847" y3="2.01540324" z3="7.45933522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.14217018" y3="2.71470031" z3="6.46655792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19388533" y3="2.35063494" z3="8.23356607">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.2979,-1.9156,3.0533;-.096,-1.3851,2.1033;-.2275,-3.0007,2.8554;.5113,-1.6529,3.7592;-1.6599,-1.5347,3.6264;-1.8348,-2.0746,4.573;-2.4623,-1.8722,2.9431;-1.8186,-.0341,3.8781;-1.8131,.5024,2.9074;-.9392,.3341,4.4412;-3.0881,.3113,4.6657;-3.972,-.0967,4.1433;-3.2105,1.4063,4.7484;-3.0646,-.2971,6.0697;-2.0064,-.1894,8.3698;-2.7294,-1.0033,8.5576;-2.1406,.544,9.1964;-.5709,-.737,8.4817;-.4216,-1.1696,9.4932;.1393,.1095,8.4008;-.1918,-1.7861,7.4332;.8656,-2.0834,7.5912;-.2434,-1.3229,6.4295;-1.0772,-3.0332,7.4394;-2.1033,-2.7413,7.1502;-1.1325,-3.4371,8.4704;-.5684,-4.1222,6.4975;.4439,-4.468,6.7828;-1.2384,-5.0008,6.4953;-.5102,-3.7474,5.4598;-3.7135,-1.349,6.2755;-2.3448,.4285,7.0441;-1.6722,1.2165,6.6794;-7.4298,.9948,8.8342;-7.1473,.4603,9.7601;-7.6875,.2291,8.0804;-8.3416,1.5828,9.0483;-6.288,1.8787,8.338;-6.5926,2.4181,7.424;-6.0666,2.656,9.096;-5.0157,1.0917,8.0136;-5.2435,.3045,7.2723;-4.6419,.5756,8.9163;-3.9347,2.0154,7.4593;-4.1422,2.7147,6.4666;-3.1939,2.3506,8.2336;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728108123717</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">0.000355315202 0.000058484248 0.008118290940 0.002406848729</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="132">-0.005727741 0.000107181 0.000160615 0.000187892 0.000302084 0.000417540 0.000788351 0.001221631 0.001395704 0.001691177 0.002150866 0.002642994 0.003255171 0.003273636 0.003920423 0.004299768 0.005757735 0.006214126 0.006601950 0.007258541 0.008310912 0.010833592 0.012276558 0.014961583 0.018287948 0.020456408 0.021964277 0.025092287 0.027207347 0.029074873 0.030082802 0.031176264 0.032147694 0.034475149 0.039691921 0.040263356 0.041941672 0.043530281 0.047780215 0.049312188 0.050314579 0.050663199 0.051370686 0.052148082 0.052189667 0.053231261 0.055119554 0.058772987 0.065346926 0.065876872 0.067867659 0.072290310 0.074127557 0.075502357 0.077300653 0.078184181 0.080268363 0.080916755 0.082424124 0.085354457 0.088137182 0.098806529 0.104526789 0.107399150 0.111158344 0.113101310 0.113391100 0.114394423 0.120419260 0.124433058 0.129661392 0.136918496 0.142604824 0.145480810 0.150488001 0.153486534 0.158806684 0.161904173 0.168996528 0.171849611 0.177580706 0.183186194 0.187007139 0.205998216 0.211913816 0.216686614 0.220434422 0.236806282 0.252720312 0.257817556 0.306801360 0.312976494 0.335782366 0.374152105 0.406615560 0.465787399 0.521269187 0.538221861 0.558681564 0.581125906 0.625871729 0.634544987 0.681517515 0.732589191 0.735912851 0.756987221 0.760360109 0.762173117 0.767866451 0.780515940 0.783625489 0.785584320 0.790962839 0.794337643 0.808762112 0.814015296 0.818045601 0.837400990 0.847174413 0.856531524 0.857166557 0.862493529 0.882879202 0.887261030 0.903640869 0.911448252 0.919654310 0.921187274 0.924865150 0.983962891 1.382297975 1.454091052</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="-0.29579633" y3="-1.91199202" z3="3.05385364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.0931464" y3="-1.38057166" z3="2.10451403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.22415149" y3="-2.99689827" z3="2.85518968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.51228456" y3="-1.64904966" z3="3.76103782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.65881986" y3="-1.53269881" z3="3.62561595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.83429646" y3="-2.07336757" z3="4.57176188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.46017454" y3="-1.87057348" z3="2.94120705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.81931372" y3="-0.03244003" z3="3.8782267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.81447771" y3="0.50462561" z3="2.90780332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.94024464" y3="0.33651836" z3="4.44136998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.08909023" y3="0.3109173" z3="4.66615974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.97249368" y3="-0.09851551" z3="4.1440813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.21330904" y3="1.40573903" z3="4.74904939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.06431778" y3="-0.29713986" z3="6.07024073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.00418834" y3="-0.18799411" z3="8.36960522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.72740655" y3="-1.00124421" z3="8.5592949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.1363651" y3="0.54615567" z3="9.19575395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.56891523" y3="-0.7367008" z3="8.47936766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41799048" y3="-1.16805795" z3="9.49111971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.14189014" y3="0.10909616" z3="8.39586107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.19279412" y3="-1.78759183" z3="7.43152997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.86472512" y3="-2.08540666" z3="7.58764563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.24619899" y3="-1.32576281" z3="6.42733248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.07902584" y3="-3.03398014" z3="7.44152906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.10555054" y3="-2.74159364" z3="7.15441305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.13202264" y3="-3.43667678" z3="8.4731217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.57371293" y3="-4.12452662" z3="6.49948288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.43916492" y3="-4.47075377" z3="6.78224739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.24430786" y3="-5.00262988" z3="6.50029368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.51828844" y3="-3.75103439" z3="5.46116038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.71248498" y3="-1.34914102" z3="6.27690634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34454754" y3="0.42952794" z3="7.0440902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.6721075" y3="1.21707796" z3="6.67837768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.42926278" y3="0.99322513" z3="8.83302586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.14798632" y3="0.46266816" z3="9.76154514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.68374468" y3="0.22401878" z3="8.08169229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-8.34300084" y3="1.58019217" z3="9.0426437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.28798661" y3="1.87721506" z3="8.33587474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.59189355" y3="2.41334032" z3="7.41971128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.06896143" y3="2.65727179" z3="9.09163847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.01421287" y3="1.09110122" z3="8.01563441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.23993748" y3="0.30105508" z3="7.27653476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.64080493" y3="0.57823341" z3="8.92044253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93352356" y3="2.01444232" z3="7.45978422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.1425082" y3="2.71328334" z3="6.46664442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19267134" y3="2.3510929" z3="8.23347225">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.2958,-1.912,3.0539;-.0931,-1.3806,2.1045;-.2242,-2.9969,2.8552;.5123,-1.649,3.761;-1.6588,-1.5327,3.6256;-1.8343,-2.0734,4.5718;-2.4602,-1.8706,2.9412;-1.8193,-.0324,3.8782;-1.8145,.5046,2.9078;-.9402,.3365,4.4414;-3.0891,.3109,4.6662;-3.9725,-.0985,4.1441;-3.2133,1.4057,4.749;-3.0643,-.2971,6.0702;-2.0042,-.188,8.3696;-2.7274,-1.0012,8.5593;-2.1364,.5462,9.1958;-.5689,-.7367,8.4794;-.418,-1.1681,9.4911;.1419,.1091,8.3959;-.1928,-1.7876,7.4315;.8647,-2.0854,7.5876;-.2462,-1.3258,6.4273;-1.079,-3.034,7.4415;-2.1056,-2.7416,7.1544;-1.132,-3.4367,8.4731;-.5737,-4.1245,6.4995;.4392,-4.4708,6.7822;-1.2443,-5.0026,6.5003;-.5183,-3.751,5.4612;-3.7125,-1.3491,6.2769;-2.3445,.4295,7.0441;-1.6721,1.2171,6.6784;-7.4293,.9932,8.833;-7.148,.4627,9.7615;-7.6837,.224,8.0817;-8.343,1.5802,9.0426;-6.288,1.8772,8.3359;-6.5919,2.4133,7.4197;-6.069,2.6573,9.0916;-5.0142,1.0911,8.0156;-5.2399,.3011,7.2765;-4.6408,.5782,8.9204;-3.9335,2.0144,7.4598;-4.1425,2.7133,6.4666;-3.1927,2.3511,8.2335;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-738.728108427019</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="132">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</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="132">-110.67584118 32.28433620 33.72014611 44.79428366 57.76391155 62.20536886 84.06924748 95.10273233 103.01822342 113.70882686 123.61589696 125.90115098 136.13464968 152.60693066 177.21828966 223.81930077 242.01911201 251.40282119 259.46141965 264.48637993 275.93705449 283.78646395 306.17869107 336.15968516 362.82267377 405.92469436 447.93927949 465.01802124 500.75991248 543.32901807 570.33101156 590.27946413 729.96552692 755.85563381 764.96957929 772.46426445 799.02764848 809.12371908 847.87662518 851.91533794 860.54665593 884.06716796 896.47424423 905.26149251 932.82441930 947.82642590 961.82254674 991.44139027 1004.08472618 1020.90432367 1047.60521295 1049.96917148 1069.42825264 1078.04396979 1085.75870940 1101.81153894 1123.48779483 1128.66183261 1136.21250359 1146.11596744 1156.00316130 1165.27110253 1210.65611821 1225.29523399 1252.28562083 1258.62232752 1262.40074413 1274.70731377 1313.78681176 1316.79174955 1326.59944189 1329.97543335 1331.57377865 1336.75331145 1356.42303499 1362.55549779 1375.34565759 1392.19345699 1400.15359387 1406.91130300 1408.16899243 1412.75740079 1419.93188427 1425.93069981 1438.30194708 1465.96894169 1470.72640908 1475.89638750 1477.82640769 1481.64839530 1484.76062528 1487.24228806 1488.52843263 1490.12799225 1490.21646377 1492.09155510 1497.13120756 1501.20785715 1502.09564446 1508.38447449 1523.81804760 1667.09361342 1723.42135392 2848.82946006 2947.36564911 2985.06649824 2999.39989881 3000.43872053 3006.78849492 3010.69175028 3010.85550941 3011.39511261 3017.83598781 3032.99549228 3036.40644217 3038.67325039 3043.07623690 3056.35371167 3065.74821604 3081.73211005 3082.25676763 3084.25533074 3089.11369628 3097.12471377 3099.68389710 3102.11460365 3103.71957971 3104.34628939 3113.08212818 3113.30751597 3116.96549233 3135.12173067</array>
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                        <atom elementType="C" id="a21" x3="-2.37541043" y3="-1.79294424" z3="-0.83452807">
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                        </atom>
                        <atom elementType="H" id="a22" x3="-3.25095381" y3="-2.23690073" z3="-1.35196322">
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                        </atom>
                        <atom elementType="H" id="a23" x3="-2.4614136" y3="-0.69599534" z3="-0.95224509">
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                        </atom>
                        <atom elementType="C" id="a24" x3="-2.44127396" y3="-2.12890324" z3="0.65603693">
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                        </atom>
                        <atom elementType="H" id="a25" x3="-1.6419372" y3="-1.57405611" z3="1.18033058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="H" id="a26" x3="-2.23385782" y3="-3.20884679" z3="0.7969521">
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                        </atom>
                        <atom elementType="C" id="a27" x3="-3.79414465" y3="-1.78958179" z3="1.27787744">
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                        </atom>
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                        </atom>
                        <atom elementType="O" id="a31" x3="-0.02252865" y3="0.0444666" z3="1.40187246">
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="C" id="a38" x3="4.48092424" y3="-0.10967997" z3="0.41339689">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="2.98577365" y3="-0.35059615" z3="0.1908829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="2.51528418" y3="0.31925554" z3="-1.09727701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="2.68154495" y3="1.52573113" z3="-1.28477109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="2.47012841" y3="-0.38096057" z3="-1.9738882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-4.0648,2.1364,.1124;-4.2753,3.1654,-.2362;-4.8129,1.8823,.8853;-4.2264,1.4558,-.7438;-2.64,2.0077,.6434;-2.4557,.9732,.9811;-2.5172,2.6374,1.5451;-1.5695,2.3899,-.3805;-1.6417,3.4752,-.5976;-1.7778,1.8682,-1.3347;-.1492,2.0353,.0754;.055,2.5049,1.0544;.5979,2.4073,-.6488;.0287,.525,.246;.2125,-1.6999,-.9535;.3453,-2.0592,.0827;1.0468,-2.1388,-1.5453;-1.0978,-2.2662,-1.5328;-1.0621,-3.3754,-1.5035;-1.162,-1.9882,-2.6034;-2.3754,-1.7929,-.8345;-3.251,-2.2369,-1.352;-2.4614,-.696,-.9522;-2.4413,-2.1289,.656;-1.6419,-1.5741,1.1803;-2.2339,-3.2088,.797;-3.7941,-1.7896,1.2779;-4.616,-2.359,.8024;-3.8095,-2.0125,2.3599;-4.0226,-.7153,1.1577;-.0225,.0445,1.4019;.2989,-.2012,-.9348;.1201,.3163,-1.8868;4.9951,-.7004,1.724;4.8475,-1.796,1.7532;4.4497,-.2744,2.5854;6.073,-.5005,1.8706;4.4809,-.1097,.4134;4.6528,.9808,.393;5.0599,-.5292,-.433;2.9858,-.3506,.1909;2.4124,.0512,1.046;2.7724,-1.4341,.1502;2.5153,.3193,-1.0973;2.6815,1.5257,-1.2848;2.4701,-.381,-1.9739;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
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                        </atom>
                        <atom elementType="H" id="a2" x3="-4.2752634" y3="3.16541236" z3="-0.23623677">
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                        </atom>
                        <atom elementType="H" id="a3" x3="-4.81285482" y3="1.88229922" z3="0.88528188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.22640492" y3="1.45581295" z3="-0.74376102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.63996075" y3="2.00770927" z3="0.64338582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.45565336" y3="0.97317342" z3="0.98113308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.51715996" y3="2.63740992" z3="1.54512926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.56953024" y3="2.38994228" z3="-0.38053964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.64169939" y3="3.4752383" z3="-0.59758475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.77776424" y3="1.86823052" z3="-1.33472962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.14918138" y3="2.03529793" z3="0.0754227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="0.05496518" y3="2.50492626" z3="1.0543896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.59787695" y3="2.40725095" z3="-0.64879441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="0.02871818" y3="0.5249862" z3="0.24601239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.21245409" y3="-1.69993638" z3="-0.9534979">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09783292" y3="-2.26620544" z3="-1.53282772">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="H" id="a20" x3="-1.16204609" y3="-1.98819781" z3="-2.60342501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-2.37541043" y3="-1.79294424" z3="-0.83452807">
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                        </atom>
                        <atom elementType="H" id="a22" x3="-3.25095381" y3="-2.23690073" z3="-1.35196322">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.44127396" y3="-2.12890324" z3="0.65603693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.6419372" y3="-1.57405611" z3="1.18033058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="H" id="a26" x3="-2.23385782" y3="-3.20884679" z3="0.7969521">
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-4.0648,2.1364,.1124;-4.2753,3.1654,-.2362;-4.8129,1.8823,.8853;-4.2264,1.4558,-.7438;-2.64,2.0077,.6434;-2.4557,.9732,.9811;-2.5172,2.6374,1.5451;-1.5695,2.3899,-.3805;-1.6417,3.4752,-.5976;-1.7778,1.8682,-1.3347;-.1492,2.0353,.0754;.055,2.5049,1.0544;.5979,2.4073,-.6488;.0287,.525,.246;.2125,-1.6999,-.9535;.3453,-2.0592,.0827;1.0468,-2.1388,-1.5453;-1.0978,-2.2662,-1.5328;-1.0621,-3.3754,-1.5035;-1.162,-1.9882,-2.6034;-2.3754,-1.7929,-.8345;-3.251,-2.2369,-1.352;-2.4614,-.696,-.9522;-2.4413,-2.1289,.656;-1.6419,-1.5741,1.1803;-2.2339,-3.2088,.797;-3.7941,-1.7896,1.2779;-4.616,-2.359,.8024;-3.8095,-2.0125,2.3599;-4.0226,-.7153,1.1577;-.0225,.0445,1.4019;.2989,-.2012,-.9348;.1201,.3163,-1.8868;4.9951,-.7004,1.724;4.8475,-1.796,1.7532;4.4497,-.2744,2.5854;6.073,-.5005,1.8706;4.4809,-.1097,.4134;4.6528,.9808,.393;5.0599,-.5292,-.433;2.9858,-.3506,.1909;2.4124,.0512,1.046;2.7724,-1.4341,.1502;2.5153,.3193,-1.0973;2.6815,1.5257,-1.2848;2.4701,-.381,-1.9739;</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">-738.728108427019</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.417444298937</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.310664128082</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">0.435592322787</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439369061064</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.288739365955</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">0.000067476929</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000053579919</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">0.000120907134</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.367227499556</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.360880927463</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">-738.728108427019</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.417444298937</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.310664128082</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">0.435592322787</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439369061064</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.288739365955</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">0.000067476929</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000053579919</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">0.000120907134</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.367227499556</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.360880927463</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-0.29579633" y3="-1.91199202" z3="3.05385364">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-0.0931464" y3="-1.38057166" z3="2.10451403">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-0.22415149" y3="-2.99689827" z3="2.85518968">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="0.51228456" y3="-1.64904966" z3="3.76103782">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-1.65881986" y3="-1.53269881" z3="3.62561595">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-1.83429646" y3="-2.07336757" z3="4.57176188">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-2.46017454" y3="-1.87057348" z3="2.94120705">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-1.81931372" y3="-0.03244003" z3="3.8782267">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-1.81447771" y3="0.50462561" z3="2.90780332">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-0.94024464" y3="0.33651836" z3="4.44136998">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-3.08909023" y3="0.3109173" z3="4.66615974">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-3.97249368" y3="-0.09851551" z3="4.1440813">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-3.21330904" y3="1.40573903" z3="4.74904939">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-3.06431778" y3="-0.29713986" z3="6.07024073">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-2.00418834" y3="-0.18799411" z3="8.36960522">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-2.72740655" y3="-1.00124421" z3="8.5592949">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-2.1363651" y3="0.54615567" z3="9.19575395">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="-0.56891523" y3="-0.7367008" z3="8.47936766">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="-0.41799048" y3="-1.16805795" z3="9.49111971">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="0.14189014" y3="0.10909616" z3="8.39586107">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a21" x3="-0.19279412" y3="-1.78759183" z3="7.43152997">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a22" x3="0.86472512" y3="-2.08540666" z3="7.58764563">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a23" x3="-0.24619899" y3="-1.32576281" z3="6.42733248">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a24" x3="-1.07902584" y3="-3.03398014" z3="7.44152906">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a25" x3="-2.10555054" y3="-2.74159364" z3="7.15441305">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a26" x3="-1.13202264" y3="-3.43667678" z3="8.4731217">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a27" x3="-0.57371293" y3="-4.12452662" z3="6.49948288">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a28" x3="0.43916492" y3="-4.47075377" z3="6.78224739">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a29" x3="-1.24430786" y3="-5.00262988" z3="6.50029368">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a30" x3="-0.51828844" y3="-3.75103439" z3="5.46116038">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="O" id="a31" x3="-3.71248498" y3="-1.34914102" z3="6.27690634">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="C" id="a32" x3="-2.34454754" y3="0.42952794" z3="7.0440902">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a33" x3="-1.6721075" y3="1.21707796" z3="6.67837768">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a34" x3="-7.42926278" y3="0.99322513" z3="8.83302586">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a35" x3="-7.14798632" y3="0.46266816" z3="9.76154514">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a36" x3="-7.68374468" y3="0.22401878" z3="8.08169229">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a37" x3="-8.34300084" y3="1.58019217" z3="9.0426437">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a38" x3="-6.28798661" y3="1.87721506" z3="8.33587474">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a39" x3="-6.59189355" y3="2.41334032" z3="7.41971128">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a40" x3="-6.06896143" y3="2.65727179" z3="9.09163847">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a41" x3="-5.01421287" y3="1.09110122" z3="8.01563441">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a42" x3="-5.23993748" y3="0.30105508" z3="7.27653476">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a43" x3="-4.64080493" y3="0.57823341" z3="8.92044253">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a44" x3="-3.93352356" y3="2.01444232" z3="7.45978422">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="O" id="a45" x3="-4.1425082" y3="2.71328334" z3="6.46664442">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="H" id="a46" x3="-3.19267134" y3="2.3510929" z3="8.23347225">
                     <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 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
               </bondArray>
               <formula concise="C15H29O2">
                  <atomArray count="15 29 2" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999994</scalar>
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