<?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="-3.21777174" y3="-2.83861684" z3="1.93029336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.10844963" y3="-3.86164918" z3="2.33186034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.20361726" y3="-2.41833529" z3="1.80697898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.67361232" y3="-2.91669495" z3="0.92858963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.06310259" y3="-1.97216954" z3="2.85997869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.08198053" y3="-2.39510706" z3="2.93742984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.18133789" y3="-0.96333233" z3="2.42177485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.46554504" y3="-1.84789302" z3="4.26046598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44277022" y3="-1.43311615" z3="4.18731726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.36739547" y3="-2.84987134" z3="4.71558835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.30282623" y3="-0.96219328" z3="5.19407356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.33480203" y3="-1.35561293" z3="5.23579332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.33905267" y3="0.0680221" z3="4.80105968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.75007749" y3="-0.9660019" z3="6.59268282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.126731" y3="0.08883711" z3="8.25392432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.40388926" y3="-0.66707479" z3="9.00757812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.07464686" y3="1.05561453" z3="8.78412151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.72888313" y3="-0.21886272" z3="7.69697146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.00379453" y3="-0.12554007" z3="8.5273328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.45043723" y3="0.55750316" z3="6.9582967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.57843008" y3="-1.59868274" z3="7.06051786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.26127636" y3="-1.68726669" z3="6.19644181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.90547654" y3="-2.37258009" z3="7.77976284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.84427548" y3="-1.89885779" z3="6.59030148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.53493029" y3="-1.84761469" z3="7.45297026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.17107414" y3="-1.10625358" z3="5.89058298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.97233767" y3="-3.26079597" z3="5.91273101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.31825235" y3="-3.32494845" z3="5.02443432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.00788499" y3="-3.45376302" z3="5.58340353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.67914644" y3="-4.07481249" z3="6.59934276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.93057628" y3="-2.04874571" z3="7.2781376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.35129822" y3="-1.69155798" z3="8.2541945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.19778507" y3="0.16908017" z3="7.18891757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.14946682" y3="1.0514643" z3="6.53955772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.74858473" y3="4.13467101" z3="9.0855457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.76332135" y3="4.20410596" z3="9.51596322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.59110884" y3="5.02177194" z3="8.44885546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.02785508" y3="4.18753423" z3="9.92076446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.5715302" y3="2.84335561" z3="8.29029163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.2980132" y3="2.81924589" z3="7.45610566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.56962241" y3="2.83887062" z3="7.82721264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.74505924" y3="1.59529133" z3="9.1503132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.67079298" y3="1.69484193" z3="9.75236702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.92775785" y3="1.48387233" z3="9.8822464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.9345131" y3="0.28485547" z3="8.41706551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.87013611" y3="-0.79608277" z3="9.08018309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.67205784" y3="0.35443298" z3="7.58503007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" 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:-3.2178,-2.8386,1.9303;-3.1084,-3.8616,2.3319;-2.2036,-2.4183,1.807;-3.6736,-2.9167,.9286;-4.0631,-1.9722,2.86;-5.082,-2.3951,2.9374;-4.1813,-.9633,2.4218;-3.4655,-1.8479,4.2605;-2.4428,-1.4331,4.1873;-3.3674,-2.8499,4.7156;-4.3028,-.9622,5.1941;-5.3348,-1.3556,5.2358;-4.3391,.068,4.8011;-3.7501,-.966,6.5927;-2.1267,.0888,8.2539;-2.4039,-.6671,9.0076;-2.0746,1.0556,8.7841;-.7289,-.2189,7.697;-.0038,-.1255,8.5273;-.4504,.5575,6.9583;-.5784,-1.5987,7.0605;-1.2613,-1.6873,6.1964;-.9055,-2.3726,7.7798;.8443,-1.8989,6.5903;1.5349,-1.8476,7.453;1.1711,-1.1063,5.8906;.9723,-3.2608,5.9127;.3183,-3.3249,5.0244;2.0079,-3.4538,5.5834;.6791,-4.0748,6.5993;-3.9306,-2.0487,7.2781;-4.3513,-1.6916,8.2542;-3.1978,.1691,7.1889;-3.1495,1.0515,6.5396;-4.7486,4.1347,9.0855;-5.7633,4.2041,9.516;-4.5911,5.0218,8.4489;-4.0279,4.1875,9.9208;-4.5715,2.8434,8.2903;-5.298,2.8192,7.4561;-3.5696,2.8389,7.8272;-4.7451,1.5953,9.1503;-5.6708,1.6948,9.7524;-3.9278,1.4839,9.8822;-4.9345,.2849,8.4171;-4.8701,-.7961,9.0802;-5.6721,.3544,7.585;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.266245631682</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">0.000094606653 0.000020022341 0.016330745735 0.003954735296</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.004756536512 0.003171024341</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.120029904 0.000028003 0.000121552 0.000170421 0.000235505 0.000264952 0.000474800 0.000700436 0.001077248 0.001300588 0.001533192 0.002036781 0.002566589 0.002687675 0.003014304 0.003227963 0.003639238 0.004032974 0.005551845 0.006804267 0.008557431 0.010796065 0.014087477 0.015641020 0.016295846 0.017167052 0.020656253 0.022259403 0.023833195 0.027584392 0.027731687 0.029852660 0.033978744 0.034773758 0.038295683 0.039777075 0.040594954 0.042546309 0.042845857 0.049178358 0.050308217 0.051576646 0.051643054 0.051754887 0.054624570 0.055369138 0.060795678 0.063273682 0.064017905 0.066764348 0.066993959 0.070718515 0.072214581 0.074091671 0.077144526 0.077672822 0.079093474 0.079364580 0.080520422 0.084278615 0.091209248 0.092843452 0.102537935 0.106397106 0.107504460 0.111541162 0.112135475 0.114417672 0.116206522 0.120182990 0.122603938 0.131214199 0.133141702 0.137143291 0.138972877 0.141561395 0.153954271 0.155987138 0.157731733 0.159253060 0.163079963 0.172383869 0.181292056 0.186917476 0.195434710 0.205294486 0.205738149 0.220312707 0.224781967 0.234098717 0.248564071 0.281407508 0.290646573 0.298645049 0.332521849 0.362298293 0.389344839 0.428355209 0.484873231 0.534940949 0.554971708 0.578710853 0.588362999 0.610782145 0.634030708 0.704749125 0.750594820 0.761553729 0.767641101 0.769306283 0.779807365 0.782404177 0.783305988 0.785489567 0.790119118 0.796811011 0.820536249 0.824004695 0.824876708 0.829541720 0.833518882 0.856891499 0.861880540 0.874159607 0.888631932 0.893572273 0.900519004 0.904403970 0.921842341 0.931284820 0.935170371 0.944040964 1.059384502 1.137791304 1.319731851</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="-3.22688751" y3="-2.84593186" z3="1.92961869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.12478037" y3="-3.86919747" z3="2.33255746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.20976916" y3="-2.43296366" z3="1.80574639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.68327329" y3="-2.9221221" z3="0.92801719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.06611853" y3="-1.97229216" z3="2.85813978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.08797764" y3="-2.38796606" z3="2.93610843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.17725869" y3="-0.96322222" z3="2.41855149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.46779865" y3="-1.85034775" z3="4.25850641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44211988" y3="-1.44280567" z3="4.18488598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.37671052" y3="-2.85234281" z3="4.71507019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.29907413" y3="-0.95765877" z3="5.19078969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.3337932" y3="-1.34404531" z3="5.23261705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.32839993" y3="0.07234175" z3="4.79659263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.74717121" y3="-0.96362082" z3="6.58973376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.12619903" y3="0.08880488" z3="8.25487923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.40458084" y3="-0.66817002" z3="9.00700455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.07495881" y3="1.05483408" z3="8.78652768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.72744432" y3="-0.21810771" z3="7.69984719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.00391829" y3="-0.1266365" z3="8.53176405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.44739673" y3="0.55966139" z3="6.96327235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.57614076" y3="-1.59669666" z3="7.06091742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.25675359" y3="-1.68304342" z3="6.19483232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.90558247" y3="-2.37187958" z3="7.77765576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.8476463" y3="-1.89674104" z3="6.59396222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.53597653" y3="-1.84731071" z3="7.45858083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.17670937" y3="-1.1030828" z3="5.89652537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.97694285" y3="-3.25758657" z3="5.91442792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.32517889" y3="-3.32002671" z3="5.02432809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.01325745" y3="-3.45039415" z3="5.58749849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.68165718" y3="-4.07262724" z3="6.59889519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.92865054" y3="-2.04735305" z3="7.27336112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.35077191" y3="-1.69154884" z3="8.24952613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.19558967" y3="0.1705619" z3="7.18834905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.14623245" y3="1.05385442" z3="6.5403159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.74980648" y3="4.13337219" z3="9.08849868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.76484165" y3="4.20199971" z3="9.51831392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.59206245" y3="5.0214112" z3="8.45318967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.02966953" y3="4.18517808" z3="9.92427999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.57197255" y3="2.84322384" z3="8.29153302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.29775339" y3="2.8202482" z3="7.45672097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.56968701" y3="2.83949021" z3="7.82928311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.74612675" y3="1.59391097" z3="9.14960299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.67260167" y3="1.69231311" z3="9.7506888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.92966662" y3="1.48172877" z3="9.88234858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.93421759" y3="0.28446729" z3="8.41425259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.87058151" y3="-0.79735212" z3="9.07601504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.67051325" y3="0.35500904" z3="7.58121851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" 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:-3.2269,-2.8459,1.9296;-3.1248,-3.8692,2.3326;-2.2098,-2.433,1.8057;-3.6833,-2.9221,.928;-4.0661,-1.9723,2.8581;-5.088,-2.388,2.9361;-4.1773,-.9632,2.4186;-3.4678,-1.8503,4.2585;-2.4421,-1.4428,4.1849;-3.3767,-2.8523,4.7151;-4.2991,-.9577,5.1908;-5.3338,-1.344,5.2326;-4.3284,.0723,4.7966;-3.7472,-.9636,6.5897;-2.1262,.0888,8.2549;-2.4046,-.6682,9.007;-2.075,1.0548,8.7865;-.7274,-.2181,7.6998;-.0039,-.1266,8.5318;-.4474,.5597,6.9633;-.5761,-1.5967,7.0609;-1.2568,-1.683,6.1948;-.9056,-2.3719,7.7777;.8476,-1.8967,6.594;1.536,-1.8473,7.4586;1.1767,-1.1031,5.8965;.9769,-3.2576,5.9144;.3252,-3.32,5.0243;2.0133,-3.4504,5.5875;.6817,-4.0726,6.5989;-3.9287,-2.0474,7.2734;-4.3508,-1.6915,8.2495;-3.1956,.1706,7.1883;-3.1462,1.0539,6.5403;-4.7498,4.1334,9.0885;-5.7648,4.202,9.5183;-4.5921,5.0214,8.4532;-4.0297,4.1852,9.9243;-4.572,2.8432,8.2915;-5.2978,2.8202,7.4567;-3.5697,2.8395,7.8293;-4.7461,1.5939,9.1496;-5.6726,1.6923,9.7507;-3.9297,1.4817,9.8823;-4.9342,.2845,8.4143;-4.8706,-.7974,9.076;-5.6705,.355,7.5812;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.266245796225</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">-888.84421576 19.62856784 29.41053547 38.34439682 44.07134249 61.44953322 82.93607420 86.66864384 94.03208620 112.16644500 123.66787901 130.93988163 138.15713701 172.13765868 177.31910875 188.10451703 229.88448480 246.59922862 255.42410500 261.75398460 269.76833853 292.60514833 312.74225886 355.94014617 386.26948269 412.96918754 447.62598193 463.89487020 493.84645269 548.57562941 563.43101288 620.54982276 679.48363796 746.28723389 754.50140031 762.12138405 805.04865252 814.53447801 818.82753914 852.29875495 885.92817258 910.82883015 922.31893555 931.93506374 940.72705009 944.71123555 956.86813394 979.05702071 1018.22623492 1024.07493143 1039.80543541 1056.74130841 1072.30639171 1084.54208270 1093.05141975 1102.40969019 1108.91188360 1130.50376599 1139.51190086 1142.80738580 1147.11395294 1157.36000714 1170.46956782 1208.56034459 1229.45221271 1245.09292253 1263.27484907 1272.23972162 1276.97859957 1298.63523455 1304.02714828 1315.61668242 1327.04208178 1332.80820174 1341.15178456 1341.75460027 1347.60428336 1371.93877269 1381.43564666 1389.70240526 1392.72644276 1412.59620720 1421.10204709 1425.34108014 1433.04067482 1433.45721606 1444.13111806 1473.69660889 1474.62459133 1476.98605291 1483.68438004 1484.65372220 1487.59421626 1490.99883462 1491.90230742 1493.44326740 1494.33199089 1494.62843386 1494.72991989 1502.32125528 1503.04883739 1503.84633079 1537.82294090 1639.67174199 1683.01708481 1876.12203669 2960.85392098 3018.46121835 3022.29183381 3024.97693883 3027.58048662 3028.38947815 3030.32394047 3030.57148933 3036.43862984 3038.45759307 3041.56926585 3044.54582988 3055.32670734 3068.71710391 3071.51301216 3074.66236256 3093.60885123 3094.95146220 3102.25303880 3113.69522447 3114.93677266 3118.07007425 3119.08801913 3121.56592279 3124.55954440 3124.82226360 3128.70289083 3129.26542782 3172.33544285</array>
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                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4804,2.8222,-.7337;-4.9303,2.4867,.2176;-4.7128,2.0608,-1.4997;-4.9793,3.7606,-1.0299;-2.9732,3.0153,-.5893;-2.7699,3.8063,.1564;-2.5521,3.3785,-1.5456;-2.2492,1.7365,-.1716;-2.4566,.9397,-.9103;-2.6465,1.3805,.7959;-.7305,1.9213,-.0428;-.5259,2.744,.6665;-.3008,2.1919,-1.0222;-.0712,.6787,.489;1.002,-1.572,-.0501;1.1054,-1.7828,1.0275;1.9471,-1.8899,-.5237;-.1309,-2.4239,-.6412;.159,-3.4875,-.5476;-.2115,-2.2227,-1.727;-1.4962,-2.2231,.0124;-1.8224,-1.1758,-.1195;-1.4061,-2.3723,1.1046;-2.5789,-3.1451,-.5471;-2.2808,-4.1989,-.3909;-2.6446,-3.0061,-1.643;-3.9495,-2.9029,.08;-4.2874,-1.8653,-.0936;-4.7126,-3.5806,-.3398;-3.9199,-3.063,1.1725;-.2639,.4184,1.7419;.7645,.2273,2.1464;.8184,-.0865,-.2675;.9583,.2582,-1.2991;5.2474,.2261,-1.6872;5.9868,.8254,-1.1268;5.3537,.4741,-2.7569;5.5155,-.8378,-1.5601;3.8278,.4959,-1.1941;3.5814,1.5646,-1.3405;3.1152,-.0731,-1.8161;3.6358,.1275,.2738;4.4669,.5581,.8681;3.6917,-.962,.4346;2.3946,.6648,.9531;2.0876,.2142,2.0999;2.2144,1.7434,.7406;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.48037511" y3="2.8221994" z3="-0.73365931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.93028275" y3="2.48666816" z3="0.21758195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.7127534" y3="2.06083705" z3="-1.49965182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.97929002" y3="3.76060643" z3="-1.02992719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.97319773" y3="3.01526456" z3="-0.58926879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.76987876" y3="3.80627973" z3="0.15639624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.55213151" y3="3.37851958" z3="-1.54559572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.24915505" y3="1.73650073" z3="-0.17164568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.45656552" y3="0.93968786" z3="-0.91029147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.64649258" y3="1.38045427" z3="0.79587458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.73050609" y3="1.92133299" z3="-0.04277748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.52588115" y3="2.74399802" z3="0.66647462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.30081774" y3="2.19193959" z3="-1.02221221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-0.07119188" y3="0.67866338" z3="0.48896861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="1.00203935" y3="-1.57199638" z3="-0.0500726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="1.1053956" y3="-1.78277957" z3="1.02746526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="1.94709307" y3="-1.88987878" z3="-0.52368882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.13089678" y3="-2.42391414" z3="-0.64122613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.15902974" y3="-3.48745343" z3="-0.54758124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.21152536" y3="-2.22274676" z3="-1.72700909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.49621062" y3="-2.22313696" z3="0.01240841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.82238103" y3="-1.17575085" z3="-0.11945595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.40607712" y3="-2.37225573" z3="1.1045594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.57890605" y3="-3.14508576" z3="-0.54707741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.28084229" y3="-4.19891771" z3="-0.39086146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.64457882" y3="-3.00605649" z3="-1.64295698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-3.94946478" y3="-2.90286588" z3="0.08004563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-4.28737918" y3="-1.86525876" z3="-0.09361516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-4.71264546" y3="-3.58057391" z3="-0.33980274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.9199466" y3="-3.06304764" z3="1.17249739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-0.26386348" y3="0.41838736" z3="1.74192141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="0.76453348" y3="0.2273426" z3="2.14637514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="0.81837349" y3="-0.08647459" z3="-0.26746397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.95833886" y3="0.25820319" z3="-1.29906258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="5.24744498" y3="0.22608635" z3="-1.6872017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="5.98676318" y3="0.82538586" z3="-1.12684827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="5.3536812" y3="0.47411561" z3="-2.75692567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="5.51548209" y3="-0.83777848" z3="-1.56008286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="3.82780625" y3="0.495878" z3="-1.19414971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="3.5814483" y3="1.56455896" z3="-1.34052461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="3.11523385" y3="-0.07308815" z3="-1.81606878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="3.63579425" y3="0.12751716" z3="0.27378697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="4.46693983" y3="0.55805812" z3="0.86807179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="3.69172274" y3="-0.96202914" z3="0.43462528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="2.39457836" y3="0.66475356" z3="0.95314056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="2.08761302" y3="0.21415617" z3="2.09989537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="2.21444083" y3="1.7433819" z3="0.7406209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4804,2.8222,-.7337;-4.9303,2.4867,.2176;-4.7128,2.0608,-1.4997;-4.9793,3.7606,-1.0299;-2.9732,3.0153,-.5893;-2.7699,3.8063,.1564;-2.5521,3.3785,-1.5456;-2.2492,1.7365,-.1716;-2.4566,.9397,-.9103;-2.6465,1.3805,.7959;-.7305,1.9213,-.0428;-.5259,2.744,.6665;-.3008,2.1919,-1.0222;-.0712,.6787,.489;1.002,-1.572,-.0501;1.1054,-1.7828,1.0275;1.9471,-1.8899,-.5237;-.1309,-2.4239,-.6412;.159,-3.4875,-.5476;-.2115,-2.2227,-1.727;-1.4962,-2.2231,.0124;-1.8224,-1.1758,-.1195;-1.4061,-2.3723,1.1046;-2.5789,-3.1451,-.5471;-2.2808,-4.1989,-.3909;-2.6446,-3.0061,-1.643;-3.9495,-2.9029,.08;-4.2874,-1.8653,-.0936;-4.7126,-3.5806,-.3398;-3.9199,-3.063,1.1725;-.2639,.4184,1.7419;.7645,.2273,2.1464;.8184,-.0865,-.2675;.9583,.2582,-1.2991;5.2474,.2261,-1.6872;5.9868,.8254,-1.1268;5.3537,.4741,-2.7569;5.5155,-.8378,-1.5601;3.8278,.4959,-1.1941;3.5814,1.5646,-1.3405;3.1152,-.0731,-1.8161;3.6358,.1275,.2738;4.4669,.5581,.8681;3.6917,-.962,.4346;2.3946,.6648,.9531;2.0876,.2142,2.0999;2.2144,1.7434,.7406;</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">-739.266245796225</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429097739381</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.837148056844</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">0.447313009433</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451089747709</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.815156048516</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">0.000054199420</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">0.000122029097</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.378423063867</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.887822732358</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">-739.266245796225</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429097739381</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.837148056844</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">0.447313009433</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451089747709</scalar>
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               </bondArray>
               <formula concise="C15H30O2">
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               </formula>
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