<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="grrm.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module cmlx:templateRef="final-geometry"/>
         <module cmlx:templateRef="frequencies"/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar cmlx:templateRef="program.name" dataType="xsd:string">GRRM</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">23</scalar>
               </parameter>
               <parameter dictRef="cc:programDate">
                  <scalar dataType="xsd:string">January 23, 2023</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:jobtype">
                  <scalar dataType="xsd:string">Saddle</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">wB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2svpp</scalar>
               </parameter>
               <parameter dictRef="cc:charge">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.17593145" y3="-2.3298908" z3="2.14548204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.91937481" y3="-1.70819703" z3="2.67413708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.24637198" y3="-3.35460404" z3="2.55241941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.4759204" y3="-2.36758997" z3="1.0843578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.75925439" y3="-1.77791564" z3="2.2936208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.72376619" y3="-0.74101897" z3="1.90926213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.07452445" y3="-2.36365155" z3="1.65444761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.21557696" y3="-1.80550447" z3="3.72402788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.16535466" y3="-1.46071302" z3="3.71899941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.20368812" y3="-2.8438115" z3="4.10153877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.01257517" y3="-0.93738506" z3="4.71023062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.04411154" y3="-1.32152192" z3="4.79952659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.05725273" y3="0.10239477" z3="4.34244908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.38713797" y3="-0.97715432" z3="6.0751719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.70124503" y3="0.00083993" z3="7.69209794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.03705237" y3="-0.65977744" z3="8.50822569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.49025085" y3="0.98399918" z3="8.15070489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.41213685" y3="-0.54959934" z3="7.07064792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.06801697" y3="0.13739474" z3="6.27565129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.64162602" y3="-1.50692656" z3="6.56844638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.72205825" y3="-0.75529765" z3="8.07874769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.03228371" y3="0.22580869" z3="8.48584776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.60043478" y3="-1.153653" z3="7.53657987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.39065884" y3="-1.69417102" z3="9.24600741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.35394372" y3="-1.21887092" z3="9.9104452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.30137484" y3="-1.81790143" z3="9.85964888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.12322684" y3="-3.06742839" z3="8.81604413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.58365517" y3="-3.55710825" z3="8.12137986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.25265987" y3="-3.73150993" z3="9.68778371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.09976686" y3="-2.99814858" z3="8.30560183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51178619" y3="-2.08494795" z3="6.73630461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.89581071" y3="-1.7638601" z3="7.74112286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.81193391" y3="0.14155517" z3="6.67715214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.79242945" y3="1.04491932" z3="6.05694684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.11839662" y3="3.01154756" z3="6.84142427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.05022389" y3="2.26264984" z3="6.03298668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.98768507" y3="4.00515998" z3="6.38024595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.1418077" y3="2.96562381" z3="7.25548237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.06949792" y3="2.7738335" z3="7.92671692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.06269725" y3="2.77851881" z3="7.47380329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.08229775" y3="3.62182947" z3="8.63398803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.26434979" y3="1.49179634" z3="8.73675648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.17261607" y3="1.59521173" z3="9.36440309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.43124151" y3="1.33623284" z3="9.44135206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.49522735" y3="0.19888652" z3="7.98275546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.3821202" y3="-0.89588944" z3="8.61828103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.27706204" y3="0.2651834" z3="7.19609819">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" 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="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.1759,-2.3299,2.1455;-5.9194,-1.7082,2.6741;-5.2464,-3.3546,2.5524;-5.4759,-2.3676,1.0844;-3.7593,-1.7779,2.2936;-3.7238,-.741,1.9093;-3.0745,-2.3637,1.6544;-3.2156,-1.8055,3.724;-2.1654,-1.4607,3.719;-3.2037,-2.8438,4.1015;-4.0126,-.9374,4.7102;-5.0441,-1.3215,4.7995;-4.0573,.1024,4.3424;-3.3871,-.9772,6.0752;-1.7012,.0008,7.6921;-2.0371,-.6598,8.5082;-1.4903,.984,8.1507;-.4121,-.5496,7.0706;-.068,.1374,6.2757;-.6416,-1.5069,6.5684;.7221,-.7553,8.0787;1.0323,.2258,8.4858;1.6004,-1.1537,7.5366;.3907,-1.6942,9.246;-.3539,-1.2189,9.9104;1.3014,-1.8179,9.8596;-.1232,-3.0674,8.816;.5837,-3.5571,8.1214;-.2527,-3.7315,9.6878;-1.0998,-2.9981,8.3056;-3.5118,-2.0849,6.7363;-3.8958,-1.7639,7.7411;-2.8119,.1416,6.6772;-2.7924,1.0449,6.0569;-5.1184,3.0115,6.8414;-5.0502,2.2626,6.033;-4.9877,4.0052,6.3802;-6.1418,2.9656,7.2555;-4.0695,2.7738,7.9267;-3.0627,2.7785,7.4738;-4.0823,3.6218,8.634;-4.2643,1.4918,8.7368;-5.1726,1.5952,9.3644;-3.4312,1.3362,9.4414;-4.4952,.1989,7.9828;-4.3821,-.8959,8.6183;-5.2771,.2652,7.1961;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265681821117</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000107851553 0.000025873931 0.013428868725 0.003715565967</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.004172401672 0.002781601115</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.120060672 0.000054021 0.000084797 0.000183880 0.000225937 0.000253484 0.000751783 0.000855212 0.001064548 0.001641010 0.001832382 0.002013000 0.002161212 0.003348823 0.004550120 0.004978479 0.005308031 0.005926245 0.006545117 0.007854356 0.008369473 0.009679269 0.012352780 0.015186803 0.017227018 0.019011986 0.021985195 0.024236431 0.025323875 0.030920826 0.031967286 0.032625617 0.035299126 0.036215279 0.038475029 0.041680888 0.043109025 0.044706461 0.046722881 0.049600494 0.050278284 0.050833189 0.052716209 0.053109664 0.053555395 0.055524463 0.056239967 0.057712541 0.058340983 0.059950033 0.065361675 0.070873667 0.072488958 0.075491721 0.076069394 0.077113143 0.077493586 0.080501235 0.081144681 0.084229879 0.092624948 0.095160202 0.100439848 0.104540630 0.107528022 0.109322479 0.112098645 0.112477599 0.113803035 0.117293921 0.122469281 0.129346512 0.133678861 0.136875069 0.139608970 0.140017237 0.149051610 0.154788442 0.161887789 0.163214200 0.167648244 0.176223957 0.178029465 0.179570828 0.192702111 0.202459821 0.206810522 0.216121674 0.220913310 0.229069540 0.250348696 0.287745404 0.298149085 0.317156550 0.340483225 0.369514465 0.398627230 0.411081876 0.465835575 0.508339504 0.527681400 0.582925805 0.609645268 0.631603536 0.634626847 0.701726265 0.741140233 0.748496283 0.770581783 0.771881120 0.777091312 0.783626635 0.786713443 0.793614943 0.800546797 0.802882630 0.818233429 0.825079726 0.827797835 0.833104648 0.836178868 0.848474484 0.866796443 0.875220811 0.881392316 0.903140275 0.909260148 0.910153827 0.917876116 0.922367605 0.931915903 0.940397005 1.059648777 1.137286573 1.311133001</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="-5.18285857" y3="-2.32504071" z3="2.14728691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.92190513" y3="-1.69702348" z3="2.6747146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.25980085" y3="-3.34821506" z3="2.55701877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.48375841" y3="-2.36360211" z3="1.08645796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.76243899" y3="-1.78198" z3="2.29305454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.72049876" y3="-0.74618687" z3="1.90627758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.08204976" y3="-2.37365384" z3="1.65465972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.2177736" y3="-1.80992139" z3="3.72307596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.16543532" y3="-1.4716081" z3="3.71646154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.2119891" y3="-2.84747734" z3="4.10281622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.00870037" y3="-0.93493228" z3="4.70802974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.04267071" y3="-1.31248296" z3="4.79827409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.0472302" y3="0.10448953" z3="4.33850847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.38366423" y3="-0.97624625" z3="6.07313613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.70047503" y3="0.00077889" z3="7.69374637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.03691992" y3="-0.66183915" z3="8.50796377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.4918125" y3="0.98336046" z3="8.1546416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.40935547" y3="-0.54658756" z3="7.07385405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.06472036" y3="0.14238004" z3="6.2808612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.63633646" y3="-1.50330399" z3="6.5694398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.72312946" y3="-0.75237458" z3="8.08379311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.03076565" y3="0.22842782" z3="8.4934154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.60328603" y3="-1.14813026" z3="7.54267682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.39112192" y3="-1.6940511" z3="9.24850241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.3557535" y3="-1.22143003" z3="9.91227512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.30079693" y3="-1.8172116" z3="9.86374328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.11917474" y3="-3.0674285" z3="8.81495454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.5900811" y3="-3.55445501" z3="8.12087161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.24909754" y3="-3.7333386" z3="9.68514396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.09479835" y3="-2.99907094" z3="8.30269607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50904686" y3="-2.0847508" z3="6.73292711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.89464466" y3="-1.7647483" z3="7.73773945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.8094165" y3="0.14193381" z3="6.67702707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.78914748" y3="1.04593162" z3="6.05777214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.11820606" y3="3.01011501" z3="6.83945623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.04817559" y3="2.26176274" z3="6.03067537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.987375" y3="4.0040874" z3="6.37909568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.14228774" y3="2.96326112" z3="7.25175589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.07097717" y3="2.77245681" z3="7.92637678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.06341754" y3="2.77805879" z3="7.47516097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.08552783" y3="3.62001919" z3="8.6341302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.26633159" y3="1.48979257" z3="8.73530863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.17570168" y3="1.59219433" z3="9.36152252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.43426474" y3="1.33428569" z3="9.44115489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.49506521" y3="0.19730753" z3="7.97998384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.38230829" y3="-0.89789525" z3="8.61486386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.27555331" y3="0.26367999" z3="7.19204989">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" 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="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.1829,-2.325,2.1473;-5.9219,-1.697,2.6747;-5.2598,-3.3482,2.557;-5.4838,-2.3636,1.0865;-3.7624,-1.782,2.2931;-3.7205,-.7462,1.9063;-3.082,-2.3737,1.6547;-3.2178,-1.8099,3.7231;-2.1654,-1.4716,3.7165;-3.212,-2.8475,4.1028;-4.0087,-.9349,4.708;-5.0427,-1.3125,4.7983;-4.0472,.1045,4.3385;-3.3837,-.9762,6.0731;-1.7005,.0008,7.6937;-2.0369,-.6618,8.508;-1.4918,.9834,8.1546;-.4094,-.5466,7.0739;-.0647,.1424,6.2809;-.6363,-1.5033,6.5694;.7231,-.7524,8.0838;1.0308,.2284,8.4934;1.6033,-1.1481,7.5427;.3911,-1.6941,9.2485;-.3558,-1.2214,9.9123;1.3008,-1.8172,9.8637;-.1192,-3.0674,8.815;.5901,-3.5545,8.1209;-.2491,-3.7333,9.6851;-1.0948,-2.9991,8.3027;-3.509,-2.0848,6.7329;-3.8946,-1.7647,7.7377;-2.8094,.1419,6.677;-2.7891,1.0459,6.0578;-5.1182,3.0101,6.8395;-5.0482,2.2618,6.0307;-4.9874,4.0041,6.3791;-6.1423,2.9633,7.2518;-4.071,2.7725,7.9264;-3.0634,2.7781,7.4752;-4.0855,3.62,8.6341;-4.2663,1.4898,8.7353;-5.1757,1.5922,9.3615;-3.4343,1.3343,9.4412;-4.4951,.1973,7.98;-4.3823,-.8979,8.6149;-5.2756,.2637,7.192;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.265682074020</scalar>
                  <scalar dictRef="cc:ircStep" id="step">0</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">FORWARD</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">BACKWARD</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="x:serial" size="135">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="135">-897.04907618 23.44004044 26.67465036 37.75336943 40.54783312 50.23263907 76.38316854 91.29199440 104.36834764 126.16577374 127.82580495 175.20744170 181.85148908 186.55936533 196.60046953 227.31998845 241.49623608 262.00955698 274.77766526 300.14033028 305.56255758 318.06598420 351.90605239 370.39607555 404.80544354 432.55487815 448.26546896 452.88172964 524.82726751 551.62078105 566.15663387 655.69376912 675.33132298 737.78736113 765.95870912 772.42196691 796.63212234 809.04272966 829.63767749 860.44921273 867.96480071 878.58466256 901.82828637 910.23664393 923.48191705 947.22530345 961.76712135 986.87388612 998.17875660 1002.86762645 1029.42010117 1040.41161156 1055.12269666 1073.56105025 1110.12182417 1118.05729957 1123.57511118 1129.39471336 1130.81986007 1134.25019658 1148.75375779 1151.70008195 1161.77151349 1198.34083722 1214.54622451 1235.19811690 1262.35354757 1274.57725728 1280.76296300 1294.29259127 1302.48465420 1318.96072265 1329.47611185 1332.03527333 1342.70138729 1358.16068981 1365.17140351 1387.15893517 1390.41656985 1394.92454975 1405.81685860 1411.05364158 1416.19634337 1422.67180298 1431.01546328 1433.87421478 1434.96675769 1473.24540145 1473.37431242 1476.62961398 1485.23508094 1487.95995749 1489.51902373 1492.51316609 1493.73026181 1498.57727801 1498.83426327 1500.13866525 1502.28062170 1503.85927055 1507.96219705 1514.80939077 1534.09698253 1637.04229119 1679.82955546 1867.62490492 2995.99392947 3022.60059115 3023.49300134 3028.19105070 3031.84767261 3032.22828917 3032.72966004 3037.44597748 3041.06613305 3043.57591029 3049.19498351 3049.50985665 3053.27410197 3071.94908846 3083.94664928 3085.98900973 3092.68066772 3094.83331029 3097.97019827 3116.15764787 3118.21287564 3119.07383044 3123.62098146 3123.98669917 3124.18966675 3128.28883140 3129.25996846 3130.31824914 3177.64451901</array>
                     <array dataType="xsd:double" dictRef="cc:redmass" size="135">1.93422000 3.78404785 2.80989183 3.39996638 3.65339059 2.49442662 3.49159027 2.73837949 4.13341791 2.89627586 2.04902936 2.57302947 2.43569955 2.37986504 1.54159731 1.94680532 2.37732334 1.99109487 1.58288609 1.69341985 1.28727713 1.93276455 2.50263364 2.56118189 3.16037177 2.45923737 2.87162347 2.48363689 2.45318081 3.26845134 3.47925085 2.54478772 4.00304428 1.19936956 1.21127804 1.32212616 1.52562374 1.29789186 2.27190398 2.05050353 1.41990161 1.38142838 1.87938418 2.41384979 1.41771003 2.29299104 1.50791789 1.70184619 1.73186505 1.53336128 1.80889133 1.56696515 1.37795261 1.53029873 2.08046640 2.05746908 1.81603548 1.88696220 1.85663323 1.50637632 1.93944599 2.12743096 1.75569069 1.58254814 1.45217098 1.39251067 1.36325908 1.26919374 1.30355450 1.31360415 1.24598710 1.17868016 1.26060713 1.14521861 1.19861542 1.23558168 1.26072004 1.31318077 1.31314788 1.42990716 1.42233746 1.52951650 1.61935102 1.53389043 1.35882584 1.35463317 1.38317431 1.10660248 1.08453529 1.07568930 1.07707957 1.09603837 1.07969396 1.06987947 1.05092029 1.06960511 1.07678461 1.06938614 1.06176528 1.08160755 1.07693052 1.07006510 2.87024165 4.98911081 2.24836815 1.24665336 1.08691067 1.07103354 1.06281228 1.03919834 1.04213168 1.03937705 1.06006295 1.06387064 1.06401371 1.06468619 1.06599481 1.06117646 1.06462164 1.10341559 1.10267344 1.10369145 1.10276165 1.10513638 1.10290216 1.10716564 1.10259606 1.09684761 1.10231539 1.10469156 1.10183781 1.10413267 1.10419889 1.10448906 1.08955392</array>
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                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:5.1558,-1.4274,-.3374;5.0785,-.3629,-.6196;4.9536,-2.029,-1.2418;6.2015,-1.6114,-.0374;4.1915,-1.7921,.79;4.3932,-1.1536,1.6708;4.3898,-2.8296,1.1136;2.7112,-1.6847,.4163;2.097,-2.0387,1.2644;2.4888,-2.3542,-.434;2.2639,-.2619,.0462;2.8025,.0778,-.8562;2.4961,.4311,.8734;.7933,-.2311,-.2576;-1.572,.0372,.6071;-1.9945,-.0169,-.4097;-2.157,.8017,1.1498;-1.7349,-1.3138,1.3136;-1.3368,-1.238,2.3422;-1.1061,-2.0618,.7974;-3.1822,-1.8103,1.3733;-3.7803,-1.1201,1.9981;-3.1936,-2.7851,1.8966;-3.8708,-1.9692,.0117;-4.042,-.9753,-.4408;-4.8757,-2.3969,.1801;-3.1042,-2.8464,-.977;-2.8857,-3.8388,-.5419;-3.6882,-3.0048,-1.8997;-2.1422,-2.3901,-1.2691;.42,-.7918,-1.3649;-.2206,-.0161,-1.8636;-.1264,.4691,.5226;.2908,.9485,1.4154;.7738,4.0192,.9347;1.4683,3.1629,.8748;.9902,4.5519,1.8762;1.0118,4.7028,.0998;-.6863,3.5717,.8866;-.8792,2.8544,1.7033;-1.3375,4.4396,1.0918;-1.1276,2.9661,-.4462;-1.1435,3.7625,-1.2177;-2.1608,2.5869,-.3879;-.2609,1.8878,-1.0622;-.7482,1.192,-2.0075;.8191,2.1445,-1.1087;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="5.15578645" y3="-1.42736615" z3="-0.3374009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="5.07851529" y3="-0.36285359" z3="-0.61956678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="4.95362515" y3="-2.02896419" z3="-1.24177731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="6.20149222" y3="-1.61137971" z3="-0.03736054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="4.19151684" y3="-1.79207002" z3="0.78995448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="4.39322998" y3="-1.15361942" z3="1.6708151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="4.38975141" y3="-2.82963476" z3="1.11355585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="2.71123987" y3="-1.6846732" z3="0.4162589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="2.09701723" y3="-2.03873554" z3="1.26436615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="2.48876197" y3="-2.35419008" z3="-0.43404058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="2.2639025" y3="-0.26190664" z3="0.04621884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="2.80249603" y3="0.07781525" z3="-0.85616093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="2.49612827" y3="0.43109147" z3="0.87341472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="0.79330215" y3="-0.23112435" z3="-0.25755661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.57197953" y3="0.03715219" z3="0.60705419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.99451827" y3="-0.01694137" z3="-0.40967719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.1570076" y3="0.80172797" z3="1.14982213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.73490776" y3="-1.31382667" z3="1.31357861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33681181" y3="-1.2379817" z3="2.34219639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.10611059" y3="-2.06176731" z3="0.79738161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-3.18224687" y3="-1.81029936" z3="1.37334213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-3.78029516" y3="-1.12009485" z3="1.99812991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-3.19364294" y3="-2.78506565" z3="1.89660667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-3.87079912" y3="-1.96919436" z3="0.01165948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-4.04198005" y3="-0.9753182" z3="-0.44077288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-4.87574491" y3="-2.3968699" z3="0.18011139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-3.10418935" y3="-2.84636643" z3="-0.97698128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.88568233" y3="-3.83879381" z3="-0.5418579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-3.68815853" y3="-3.00484805" z3="-1.89969976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.14220314" y3="-2.39011352" z3="-1.26910922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="0.41998948" y3="-0.7917552" z3="-1.36487679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-0.22060192" y3="-0.01611972" z3="-1.86364261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-0.12641026" y3="0.46910573" z3="0.52255767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.29080099" y3="0.94849067" z3="1.4154319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="0.77384664" y3="4.01917977" z3="0.93470779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="1.46826729" y3="3.16287624" z3="0.87482372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.99017092" y3="4.55192052" z3="1.87620701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.01182571" y3="4.70277635" z3="0.09984776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.68629382" y3="3.5717012" z3="0.88655366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.87924996" y3="2.85442561" z3="1.70330769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.3375074" y3="4.43962417" z3="1.09178329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.12757228" y3="2.96610245" z3="-0.44621982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-1.14346553" y3="3.76248572" z3="-1.21765032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.16077988" y3="2.58686667" z3="-0.38792012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-0.2608578" y3="1.8877967" z3="-1.06218646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-0.74817821" y3="1.19200329" z3="-2.0075151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="0.81912076" y3="2.14448862" z3="-1.10868868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:5.1558,-1.4274,-.3374;5.0785,-.3629,-.6196;4.9536,-2.029,-1.2418;6.2015,-1.6114,-.0374;4.1915,-1.7921,.79;4.3932,-1.1536,1.6708;4.3898,-2.8296,1.1136;2.7112,-1.6847,.4163;2.097,-2.0387,1.2644;2.4888,-2.3542,-.434;2.2639,-.2619,.0462;2.8025,.0778,-.8562;2.4961,.4311,.8734;.7933,-.2311,-.2576;-1.572,.0372,.6071;-1.9945,-.0169,-.4097;-2.157,.8017,1.1498;-1.7349,-1.3138,1.3136;-1.3368,-1.238,2.3422;-1.1061,-2.0618,.7974;-3.1822,-1.8103,1.3733;-3.7803,-1.1201,1.9981;-3.1936,-2.7851,1.8966;-3.8708,-1.9692,.0117;-4.042,-.9753,-.4408;-4.8757,-2.3969,.1801;-3.1042,-2.8464,-.977;-2.8857,-3.8388,-.5419;-3.6882,-3.0048,-1.8997;-2.1422,-2.3901,-1.2691;.42,-.7918,-1.3649;-.2206,-.0161,-1.8636;-.1264,.4691,.5226;.2908,.9485,1.4154;.7738,4.0192,.9347;1.4683,3.1629,.8748;.9902,4.5519,1.8762;1.0118,4.7028,.0998;-.6863,3.5717,.8866;-.8792,2.8544,1.7033;-1.3375,4.4396,1.0918;-1.1276,2.9661,-.4462;-1.1435,3.7625,-1.2177;-2.1608,2.5869,-.3879;-.2609,1.8878,-1.0622;-.7482,1.192,-2.0075;.8191,2.1445,-1.1087;</scalar>
</formula>
</molecule>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermo">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265682074020</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.430236247204</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.835445826816</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">0.447861147449</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451637885726</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.814044188294</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000067496735</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000053995001</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">0.000117040096</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.380519620166</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.885162453854</scalar>
                  </module>
                  <module cmlx:templateRef="thermo">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265682074020</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.430236247204</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.835445826816</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">0.447861147449</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451637885726</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.814044188294</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000067496735</scalar>
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            </module>
         </module>
      </module>
   </module>
</module>
