<?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="-0.29938074" y3="-0.60451253" z3="2.9671362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.10939828" y3="-1.57254485" z3="2.46901715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.50826955" y3="-0.44452458" z3="3.70500239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.21360022" y3="0.1912478" z3="2.20319385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.66585896" y3="-0.57938635" z3="3.64659195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.72345089" y3="-1.38679736" z3="4.39694466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.4571879" y3="-0.80574924" z3="2.90696539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.98281866" y3="0.75641653" z3="4.3214117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.04117585" y3="1.54967388" z3="3.54900448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.14303835" y3="1.03477459" z3="4.98694039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.27947374" y3="0.73161147" z3="5.13915228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.12085193" y3="0.42591188" z3="4.49245154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.4956108" y3="1.73524037" z3="5.55175352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.20257386" y3="-0.249817" z3="6.3055122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.06436462" y3="-0.75118436" z3="8.51260806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.68492365" y3="-1.66197237" z3="8.43347107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24188716" y3="-0.34166646" z3="9.53097027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.57556291" y3="-1.13048428" z3="8.42844564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.3260843" y3="-1.82316781" z3="9.2575421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.03280887" y3="-0.22141079" z3="8.60278589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.13619385" y3="-1.74692323" z3="7.09578868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.94683012" y3="-1.98147181" z3="7.15235899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.25221016" y3="-0.98626401" z3="6.30245312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.90491213" y3="-3.00198127" z3="6.66890828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.49838545" y3="-3.34420702" z3="5.69767348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.96140485" y3="-2.7333849" z3="6.48886026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.83180311" y3="-4.15054287" z3="7.67367371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.32528147" y3="-5.05666049" z3="7.27849923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.21613172" y3="-4.41362" z3="7.9164526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.33825889" y3="-3.88836742" z3="8.61922285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.7788881" y3="-1.35334597" z3="6.2190238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52254365" y3="0.22513428" z3="7.46220273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86851038" y3="1.0939306" z3="7.3059581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.56019001" y3="0.6205784" z3="6.52146012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.89253553" y3="1.36444407" z3="6.06001969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.58916629" y3="0.78599732" z3="6.14730562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.21801767" y3="-0.3791208" z3="6.20061427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.4951418" y3="0.76062278" z3="8.0412828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.74238342" y3="1.80186219" z3="8.31872308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.26690236" y3="0.11149078" z3="8.5017424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.13724136" y3="0.39508002" z3="8.6458017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.8569867" y3="-0.61950939" z3="8.31064021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.23781572" y3="0.34901206" z3="9.74879908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01710752" y3="1.41980519" z3="8.33114902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.25452689" y3="2.43194634" z3="7.64557652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.30435895" y3="1.51429285" z3="9.19679718">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 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 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" 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:-.2994,-.6045,2.9671;-.1094,-1.5725,2.469;.5083,-.4445,3.705;-.2136,.1912,2.2032;-1.6659,-.5794,3.6466;-1.7235,-1.3868,4.3969;-2.4572,-.8057,2.907;-1.9828,.7564,4.3214;-2.0412,1.5497,3.549;-1.143,1.0348,4.9869;-3.2795,.7316,5.1392;-4.1209,.4259,4.4925;-3.4956,1.7352,5.5518;-3.2026,-.2498,6.3055;-2.0644,-.7512,8.5126;-2.6849,-1.662,8.4335;-2.2419,-.3417,9.531;-.5756,-1.1305,8.4284;-.3261,-1.8232,9.2575;.0328,-.2214,8.6028;-.1362,-1.7469,7.0958;.9468,-1.9815,7.1524;-.2522,-.9863,6.3025;-.9049,-3.002,6.6689;-.4984,-3.3442,5.6977;-1.9614,-2.7334,6.4889;-.8318,-4.1505,7.6737;-1.3253,-5.0567,7.2785;.2161,-4.4136,7.9165;-1.3383,-3.8884,8.6192;-3.7789,-1.3533,6.219;-2.5225,.2251,7.4622;-1.8685,1.0939,7.306;-6.5602,.6206,6.5215;-5.8925,1.3644,6.06;-7.5892,.786,6.1473;-6.218,-.3791,6.2006;-6.4951,.7606,8.0413;-6.7424,1.8019,8.3187;-7.2669,.1115,8.5017;-5.1372,.3951,8.6458;-4.857,-.6195,8.3106;-5.2378,.349,9.7488;-4.0171,1.4198,8.3311;-4.2545,2.4319,7.6456;-3.3044,1.5143,9.1968;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728081799160</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000281167899 0.000056229689 0.002442355992 0.000849538874</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001600467199 0.001066978133</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.011361378 0.000189973 0.000280410 0.000300525 0.000521832 0.000783457 0.000949133 0.001165117 0.001329798 0.001592147 0.002011250 0.002262538 0.003016202 0.003206779 0.004357717 0.005222639 0.005304412 0.006354389 0.007114344 0.008559040 0.009875588 0.010032477 0.012861206 0.014881799 0.018154497 0.018719205 0.022381664 0.026099649 0.027282586 0.029127255 0.031848532 0.032726402 0.033626454 0.039499439 0.041213856 0.044445799 0.046367911 0.048707776 0.049928096 0.050395480 0.050526150 0.050831355 0.051321731 0.051769669 0.052899547 0.055315003 0.056137024 0.057248174 0.058140573 0.060526843 0.065750652 0.070255913 0.072888036 0.074238882 0.076391854 0.078289239 0.079118583 0.081976926 0.085865653 0.086992068 0.089938254 0.099729266 0.100948465 0.102093920 0.106537833 0.108079671 0.112772475 0.114353780 0.116055007 0.116398374 0.124712859 0.129917606 0.137731116 0.138814524 0.153434198 0.159209323 0.161865591 0.167501503 0.170547473 0.176218555 0.178904301 0.182029934 0.183263460 0.203282586 0.209991097 0.214626994 0.217867808 0.233229975 0.250165506 0.259368176 0.309093353 0.318390490 0.342885016 0.369903848 0.406172091 0.459975190 0.492137200 0.507683810 0.555939518 0.585859691 0.639459344 0.644292350 0.684388848 0.732481421 0.737584346 0.755256293 0.760024192 0.765467898 0.766281247 0.779591711 0.781221157 0.782084060 0.787100275 0.795151554 0.808875300 0.815973964 0.818301287 0.835873494 0.836743855 0.845950058 0.855892279 0.862214991 0.885001484 0.893809751 0.906579858 0.909268507 0.913182227 0.915899595 0.925187920 0.997569726 1.355037472 1.437287129</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="-0.29937457" y3="-0.60328373" z3="2.96623298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.108848" y3="-1.57143955" z3="2.46858909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.50867453" y3="-0.44208223" z3="3.70337958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.21493489" y3="0.19206959" z3="2.201738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.66534957" y3="-0.57903231" z3="3.64669445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.72152641" y3="-1.3860076" z3="4.39760584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.45701386" y3="-0.80669596" z3="2.90784825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.98313698" y3="0.75692471" z3="4.32079164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.04256105" y3="1.54959809" z3="3.54787992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.14326735" y3="1.03649963" z3="4.98564997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.279383" y3="0.73165999" z3="5.13911196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.12088068" y3="0.42559908" z3="4.49276996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.49578636" y3="1.73524857" z3="5.55173016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.20171882" y3="-0.24972481" z3="6.30544503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.06346683" y3="-0.75073823" z3="8.51263113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.6843904" y3="-1.6612859" z3="8.43395784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24069278" y3="-0.34073186" z3="9.53081952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.57486723" y3="-1.1307382" z3="8.42856449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.32570923" y3="-1.82317966" z3="9.25795331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.03391905" y3="-0.22189904" z3="8.60251951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.13580867" y3="-1.74793342" z3="7.09618351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.94702983" y3="-1.9831284" z3="7.15294664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.25128808" y3="-0.9875196" z3="6.30255585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.90526626" y3="-3.00261991" z3="6.66971988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.49886652" y3="-3.34547543" z3="5.69867192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.96152985" y3="-2.73339583" z3="6.48943792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.83301015" y3="-4.15080674" z3="7.67494801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.32713837" y3="-5.05666978" z3="7.28013536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.21467822" y3="-4.41456459" z3="7.91786208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.33926861" y3="-3.88791585" z3="8.62037945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.7777448" y3="-1.35345793" z3="6.21906811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52148394" y3="0.22534476" z3="7.4619297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86792829" y3="1.09434504" z3="7.3058205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.56086705" y3="0.62139546" z3="6.52149168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.89370776" y3="1.36583983" z3="6.06055553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.58994674" y3="0.78676417" z3="6.14776872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.21853388" y3="-0.37781198" z3="6.19975706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.49532489" y3="0.75993709" z3="8.04137158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.74297109" y3="1.8006485" z3="8.31989597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.26652332" y3="0.11005838" z3="8.5013995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.13710694" y3="0.39428234" z3="8.6450057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.85666012" y3="-0.61969809" z3="8.30856427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.23703585" y3="0.34685159" z3="9.74794333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.0175319" y3="1.41950419" z3="8.3309135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.2550621" y3="2.4316032" z3="7.64527616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.30475724" y3="1.51411864" z3="9.19637367">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 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 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" 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:-.2994,-.6033,2.9662;-.1088,-1.5714,2.4686;.5087,-.4421,3.7034;-.2149,.1921,2.2017;-1.6653,-.579,3.6467;-1.7215,-1.386,4.3976;-2.457,-.8067,2.9078;-1.9831,.7569,4.3208;-2.0426,1.5496,3.5479;-1.1433,1.0365,4.9856;-3.2794,.7317,5.1391;-4.1209,.4256,4.4928;-3.4958,1.7352,5.5517;-3.2017,-.2497,6.3054;-2.0635,-.7507,8.5126;-2.6844,-1.6613,8.434;-2.2407,-.3407,9.5308;-.5749,-1.1307,8.4286;-.3257,-1.8232,9.258;.0339,-.2219,8.6025;-.1358,-1.7479,7.0962;.947,-1.9831,7.1529;-.2513,-.9875,6.3026;-.9053,-3.0026,6.6697;-.4989,-3.3455,5.6987;-1.9615,-2.7334,6.4894;-.833,-4.1508,7.6749;-1.3271,-5.0567,7.2801;.2147,-4.4146,7.9179;-1.3393,-3.8879,8.6204;-3.7777,-1.3535,6.2191;-2.5215,.2253,7.4619;-1.8679,1.0943,7.3058;-6.5609,.6214,6.5215;-5.8937,1.3658,6.0606;-7.5899,.7868,6.1478;-6.2185,-.3778,6.1998;-6.4953,.7599,8.0414;-6.743,1.8006,8.3199;-7.2665,.1101,8.5014;-5.1371,.3943,8.645;-4.8567,-.6197,8.3086;-5.237,.3469,9.7479;-4.0175,1.4195,8.3309;-4.2551,2.4316,7.6453;-3.3048,1.5141,9.1964;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-738.728081976703</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">-191.29781386 36.67091535 45.08235187 52.00540335 66.59960226 78.80116710 88.39979665 96.20798127 117.20392294 120.12713568 137.76559768 142.98497260 169.19514168 187.91889695 206.28324385 235.80176904 251.87599054 255.66894880 272.55235049 285.13707434 299.43125208 327.69561999 336.04065332 362.10505095 377.80067367 421.03174459 454.15502918 465.19002591 499.51949378 552.99150399 589.07147867 650.16015719 729.10658951 751.61238331 768.52771118 777.53777314 794.84146583 832.15430485 839.34089960 856.74320913 867.51585387 876.98262730 896.22726574 917.27770118 933.57769419 950.94081200 970.00225884 984.30807964 1014.86597203 1037.43204801 1043.50121566 1054.65314589 1075.02296803 1086.88782072 1089.07286842 1102.17007294 1133.37819553 1135.70923138 1137.29452605 1149.61713594 1150.53100037 1164.70210491 1208.25036535 1228.86325912 1250.48929241 1254.94921511 1266.48256574 1276.32100840 1307.88236517 1310.78262414 1331.06537431 1339.37151002 1340.19954724 1359.70837457 1369.33136858 1372.20501675 1382.33551446 1387.00573631 1393.64741414 1405.15639447 1409.08715932 1420.15751016 1421.55665363 1427.92544041 1434.12467129 1464.28562333 1469.67366382 1474.69695910 1475.36211540 1479.62148611 1484.55504283 1486.41372495 1487.37591590 1489.41243385 1491.51044289 1491.97867652 1501.71813174 1506.66962095 1514.76576614 1521.74731472 1524.05608794 1641.81413967 1694.06107525 2797.85620008 2961.61070902 2994.64512133 2998.68270274 3003.31740609 3008.14996731 3011.34027934 3011.89809974 3012.68074197 3020.62596899 3022.48383124 3029.60103395 3035.37709557 3044.92810185 3058.72448588 3068.13349023 3078.47304929 3082.40906642 3086.89695071 3090.61866732 3090.85082224 3098.89608091 3101.81884176 3105.41910904 3107.64434513 3115.13067586 3116.94851337 3130.31942973 3163.41716271</array>
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                        <bond atomRefs2="a1 a2" order="S"/>
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                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
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                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
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                        <bond atomRefs2="a11 a13" order="S"/>
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                        <bond atomRefs2="a14 a32" 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 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
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                        <bond atomRefs2="a38 a39" order="S"/>
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                        <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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</formula>
</molecule>
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                        <bond atomRefs2="a41 a43" 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:-3.2642,3.0695,-.1801;-4.0654,3.0913,.5807;-3.6051,2.4177,-1.0054;-3.1571,4.0925,-.5876;-1.9481,2.5613,.4024;-2.088,1.5435,.8059;-1.6549,3.1851,1.268;-.8023,2.5464,-.6111;-.5837,3.5859,-.9287;-1.1302,2.0081,-1.5212;.4744,1.8879,-.0754;.7956,2.3983,.8498;1.2886,1.9597,-.8211;.2643,.4119,.2511;-.2331,-1.871,-.7284;-.2259,-2.1459,.3418;.4299,-2.6014,-1.2414;-1.6482,-2.061,-1.3018;-1.9504,-3.1218,-1.1887;-1.6175,-1.8719,-2.3928;-2.7233,-1.154,-.6932;-3.6956,-1.3809,-1.1773;-2.4826,-.1057,-.9472;-2.8795,-1.252,.828;-3.6775,-.5513,1.1407;-1.9488,-.9011,1.3089;-3.2199,-2.6537,1.3314;-3.4084,-2.6505,2.42;-4.1219,-3.0582,.8322;-2.3906,-3.3586,1.1453;.1341,.0583,1.4408;.3147,-.475,-.861;.1884,-.0085,-1.8474;3.4726,.8226,1.5269;3.1785,1.5098,.7188;4.2692,1.3017,2.1285;2.5872,.662,2.1669;3.9545,-.4929,.9181;4.7719,-.2823,.2044;4.3802,-1.1317,1.7177;2.861,-1.2877,.2;2.0133,-1.437,.8921;3.2532,-2.2953,-.0442;2.3927,-.6444,-1.1304;2.8934,.4226,-1.5327;2.1332,-1.4337,-1.8891;</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">-738.728081976703</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.418879312684</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.309202664019</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">0.436372487507</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.440149225783</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.287932750920</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">0.000053205442</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">0.000114177076</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.370125881575</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.357956095128</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">-738.728081976703</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.418879312684</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.309202664019</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">0.436372487507</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.440149225783</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.287932750920</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">0.000053205442</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">0.000114177076</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.370125881575</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.357956095128</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-0.29937457" y3="-0.60328373" z3="2.96623298">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-0.108848" y3="-1.57143955" z3="2.46858909">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="0.50867453" y3="-0.44208223" z3="3.70337958">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-0.21493489" y3="0.19206959" z3="2.201738">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-1.66534957" y3="-0.57903231" z3="3.64669445">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-1.72152641" y3="-1.3860076" z3="4.39760584">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-2.45701386" y3="-0.80669596" z3="2.90784825">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-1.98313698" y3="0.75692471" z3="4.32079164">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-2.04256105" y3="1.54959809" z3="3.54787992">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-1.14326735" y3="1.03649963" z3="4.98564997">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-3.279383" y3="0.73165999" z3="5.13911196">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-4.12088068" y3="0.42559908" z3="4.49276996">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-3.49578636" y3="1.73524857" z3="5.55173016">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-3.20171882" y3="-0.24972481" z3="6.30544503">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-2.06346683" y3="-0.75073823" z3="8.51263113">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-2.6843904" y3="-1.6612859" z3="8.43395784">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-2.24069278" y3="-0.34073186" z3="9.53081952">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="-0.57486723" y3="-1.1307382" z3="8.42856449">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="-0.32570923" y3="-1.82317966" z3="9.25795331">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="0.03391905" y3="-0.22189904" z3="8.60251951">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a21" x3="-0.13580867" y3="-1.74793342" z3="7.09618351">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a22" x3="0.94702983" y3="-1.9831284" z3="7.15294664">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a23" x3="-0.25128808" y3="-0.9875196" z3="6.30255585">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a24" x3="-0.90526626" y3="-3.00261991" z3="6.66971988">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a25" x3="-0.49886652" y3="-3.34547543" z3="5.69867192">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a26" x3="-1.96152985" y3="-2.73339583" z3="6.48943792">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a27" x3="-0.83301015" y3="-4.15080674" z3="7.67494801">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a28" x3="-1.32713837" y3="-5.05666978" z3="7.28013536">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a29" x3="0.21467822" y3="-4.41456459" z3="7.91786208">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a30" x3="-1.33926861" y3="-3.88791585" z3="8.62037945">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="O" id="a31" x3="-3.7777448" y3="-1.35345793" z3="6.21906811">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="C" id="a32" x3="-2.52148394" y3="0.22534476" z3="7.4619297">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a33" x3="-1.86792829" y3="1.09434504" z3="7.3058205">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a34" x3="-6.56086705" y3="0.62139546" z3="6.52149168">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a35" x3="-5.89370776" y3="1.36583983" z3="6.06055553">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a36" x3="-7.58994674" y3="0.78676417" z3="6.14776872">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a37" x3="-6.21853388" y3="-0.37781198" z3="6.19975706">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a38" x3="-6.49532489" y3="0.75993709" z3="8.04137158">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a39" x3="-6.74297109" y3="1.8006485" z3="8.31989597">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a40" x3="-7.26652332" y3="0.11005838" z3="8.5013995">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a41" x3="-5.13710694" y3="0.39428234" z3="8.6450057">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a42" x3="-4.85666012" y3="-0.61969809" z3="8.30856427">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a43" x3="-5.23703585" y3="0.34685159" z3="9.74794333">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a44" x3="-4.0175319" y3="1.41950419" z3="8.3309135">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="O" id="a45" x3="-4.2550621" y3="2.4316032" z3="7.64527616">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="H" id="a46" x3="-3.30475724" y3="1.51411864" z3="9.19637367">
                     <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 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a27 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 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" 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>
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