<?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="-5.88028103" y3="-2.28402704" z3="2.05819979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.81622299" y3="-2.17536395" z3="1.78438264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.47100392" y3="-2.12633007" z3="1.13975961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.03772521" y3="-3.32775093" z3="2.38464806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.29495509" y3="-1.30001053" z3="3.15105691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.3875458" y3="-1.36584952" z3="3.29924981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.09538791" y3="-0.26594189" z3="2.81129857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.61465853" y3="-1.53060451" z3="4.5027855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.84815028" y3="-2.54228572" z3="4.87641306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.03778614" y3="-0.82559403" z3="5.24130822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.09413686" y3="-1.35764425" z3="4.46260354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.81831717" y3="-0.37678142" z3="4.03726969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.64715443" y3="-2.11940623" z3="3.79542671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.42157708" y3="-1.52387356" z3="5.79773439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.39162494" y3="-1.09036678" z3="7.24548538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.11550904" y3="-2.13290604" z3="6.99829834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.79587336" y3="-1.13601964" z3="8.27270797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.14455005" y3="-0.21023913" z3="7.19474958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41081837" y3="0.81859575" z3="7.50221581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.19823013" y3="-0.13535805" z3="6.14563532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.02439243" y3="-0.69135623" z3="8.05822021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.86772203" y3="0.0001695" z3="7.88431975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.3654504" y3="-1.68025269" z3="7.69565285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.73921552" y3="-0.77201332" z3="9.56903717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.00523484" y3="0.0007521" z3="9.84181779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.65827678" y3="-0.50849066" z3="10.12216358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.26483228" y3="-2.13939274" z3="10.06243917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.02327668" y3="-2.91458369" z3="9.85212289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.09190117" y3="-2.12769947" z3="11.15247758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.67530911" y3="-2.45458245" z3="9.58101479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.83685712" y3="-2.48787032" z3="6.55612058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.95587094" y3="-2.02398649" z3="7.55795169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.47106525" y3="-0.62637278" z3="6.28571781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.21196043" y3="0.19863755" z3="5.61296797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.0790515" y3="2.7957872" z3="6.2399607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.27465538" y3="1.99053731" z3="5.51018377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.82388887" y3="3.7025625" z3="5.66559283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.0220235" y3="2.99474351" z3="6.78033383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-2.95160565" y3="2.42886829" z3="7.20436399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.04745381" y3="2.17189735" z3="6.62601367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.68027837" y3="3.31962717" z3="7.79828514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.2838236" y3="1.30311585" z3="8.18656623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.02721318" y3="1.67405356" z3="8.92013915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.39781672" y3="1.0218151" z3="8.78082104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-3.92626311" y3="0.04479798" z3="7.63662716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.05466521" y3="-0.9621882" z3="8.40205394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.74246666" y3="0.24851891" z3="6.91115766">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a45" 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/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-5.8803,-2.284,2.0582;-4.8162,-2.1754,1.7844;-6.471,-2.1263,1.1398;-6.0377,-3.3278,2.3846;-6.295,-1.3,3.1511;-7.3875,-1.3658,3.2992;-6.0954,-.2659,2.8113;-5.6147,-1.5306,4.5028;-5.8482,-2.5423,4.8764;-6.0378,-.8256,5.2413;-4.0941,-1.3576,4.4626;-3.8183,-.3768,4.0373;-3.6472,-2.1194,3.7954;-3.4216,-1.5239,5.7977;-1.3916,-1.0904,7.2455;-1.1155,-2.1329,6.9983;-1.7959,-1.136,8.2727;-.1446,-.2102,7.1947;-.4108,.8186,7.5022;.1982,-.1354,6.1456;1.0244,-.6914,8.0582;1.8677,.0002,7.8843;1.3655,-1.6803,7.6957;.7392,-.772,9.569;-.0052,.0008,9.8418;1.6583,-.5085,10.1222;.2648,-2.1394,10.0624;1.0233,-2.9146,9.8521;.0919,-2.1277,11.1525;-.6753,-2.4546,9.581;-3.8369,-2.4879,6.5561;-3.9559,-2.024,7.558;-2.4711,-.6264,6.2857;-2.212,.1986,5.613;-4.0791,2.7958,6.24;-4.2747,1.9905,5.5102;-3.8239,3.7026,5.6656;-5.022,2.9947,6.7803;-2.9516,2.4289,7.2044;-2.0475,2.1719,6.626;-2.6803,3.3196,7.7983;-3.2838,1.3031,8.1866;-4.0272,1.6741,8.9201;-2.3978,1.0218,8.7808;-3.9263,.0448,7.6366;-4.0547,-.9622,8.4021;-4.7425,.2485,6.9112;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260954124688</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">0.001488449643 0.000274788673 0.025296346649 0.008422802098</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.108841914 0.000055353 0.000102478 0.000157387 0.000232377 0.000442172 0.000567087 0.000643880 0.000922769 0.001208877 0.001413086 0.002088201 0.002350523 0.002822962 0.003165566 0.004478968 0.005049780 0.006159089 0.007732390 0.008540495 0.009370832 0.011333007 0.012082643 0.013661001 0.015876021 0.017990027 0.022110655 0.024492177 0.025593731 0.030836713 0.032109879 0.032582533 0.034671671 0.035854416 0.037327870 0.041777536 0.044502810 0.046490751 0.048073494 0.049356933 0.049671057 0.052474923 0.052951584 0.053930917 0.054756481 0.055426655 0.056593799 0.058171968 0.059313054 0.064669702 0.066826501 0.069368743 0.072363720 0.074197762 0.076069197 0.076233456 0.078063274 0.080948213 0.081790709 0.084629818 0.092940381 0.097242563 0.099076003 0.099476106 0.107390699 0.109982536 0.112121308 0.112582330 0.113609692 0.116623704 0.121645425 0.129167408 0.133641099 0.136525977 0.138313851 0.142560414 0.148276116 0.149458794 0.161997847 0.163347494 0.167877776 0.177714819 0.179233476 0.181237555 0.196594164 0.198466004 0.204162665 0.215565828 0.220840920 0.227268668 0.261750920 0.278890872 0.299455408 0.308621739 0.354199418 0.375608417 0.399556934 0.423346610 0.469957540 0.521852278 0.526917933 0.589253262 0.615418001 0.627280668 0.633741923 0.705923413 0.747014566 0.752711384 0.767961975 0.771090983 0.776883026 0.778311459 0.781115929 0.795491808 0.798116862 0.799686530 0.806731770 0.820674264 0.825487696 0.826574259 0.841846421 0.854050232 0.862321245 0.868586109 0.881943809 0.901365302 0.902896975 0.908218161 0.912477196 0.919818567 0.927106941 0.933780469 1.059112316 1.121463310 1.289327404</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.89228259" y3="-2.28404501" z3="2.06435269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.83001561" y3="-2.17398453" z3="1.78425338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.48863219" y3="-2.12874084" z3="1.14910974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.04597789" y3="-3.3275269" z3="2.39339457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.30199084" y3="-1.29896974" z3="3.1581252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.39365491" y3="-1.36637699" z3="3.31284454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.10620821" y3="-0.26517377" z3="2.81529782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.61308744" y3="-1.52618808" z3="4.50618166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.84476149" y3="-2.53661211" z3="4.88431039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.03225277" y3="-0.81907335" z3="5.2451127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.0925042" y3="-1.3548499" z3="4.45668005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.81870855" y3="-0.37380198" z3="4.03022902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.65184383" y3="-2.1165607" z3="3.7853567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.4123808" y3="-1.52541355" z3="5.78902118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.37748273" y3="-1.0911513" z3="7.23474993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.09601742" y3="-2.13370132" z3="6.99322442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.78941083" y3="-1.13607039" z3="8.25887455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.13120671" y3="-0.20785124" z3="7.19561594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.40232224" y3="0.82033823" z3="7.50143775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.22166938" y3="-0.13119599" z3="6.14984313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.03268275" y3="-0.68588883" z3="8.06863114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.87488913" y3="0.00925048" z3="7.90294826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.38125178" y3="-1.67278108" z3="7.70759224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.73669326" y3="-0.77011794" z3="9.57713697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.00813131" y3="0.00343879" z3="9.8467127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.65243583" y3="-0.50976196" z3="10.13744101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.25664679" y3="-2.13806023" z3="10.06356239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.01507603" y3="-2.91394344" z3="9.85573667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.07690808" y3="-2.12934379" z3="11.15255934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68089023" y3="-2.45026209" z3="9.57517041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.83085173" y3="-2.48363475" z3="6.55072381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.96584677" y3="-2.00386948" z3="7.55675503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.45186226" y3="-0.63275188" z3="6.26731343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.18666408" y3="0.18553743" z3="5.58798697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.08075388" y3="2.79262708" z3="6.24127374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.27883015" y3="1.98721315" z3="5.5123434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.82146919" y3="3.69744378" z3="5.66589299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.02338347" y3="2.99613198" z3="6.78073146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-2.95496383" y3="2.42253844" z3="7.20630761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.05274237" y3="2.15820279" z3="6.6286484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.67937507" y3="3.31201008" z3="7.79990947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.29230528" y3="1.29810065" z3="8.18687684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.03647383" y3="1.66894685" z3="8.91997503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.40922976" y3="1.01080174" z3="8.78257768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-3.93138316" y3="0.04552598" z3="7.6283448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.05808396" y3="-0.96597447" z3="8.38792828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.74175551" y3="0.24490745" z3="6.89625641">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a45" 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:-5.8923,-2.284,2.0644;-4.83,-2.174,1.7843;-6.4886,-2.1287,1.1491;-6.046,-3.3275,2.3934;-6.302,-1.299,3.1581;-7.3937,-1.3664,3.3128;-6.1062,-.2652,2.8153;-5.6131,-1.5262,4.5062;-5.8448,-2.5366,4.8843;-6.0323,-.8191,5.2451;-4.0925,-1.3548,4.4567;-3.8187,-.3738,4.0302;-3.6518,-2.1166,3.7854;-3.4124,-1.5254,5.789;-1.3775,-1.0912,7.2347;-1.096,-2.1337,6.9932;-1.7894,-1.1361,8.2589;-.1312,-.2079,7.1956;-.4023,.8203,7.5014;.2217,-.1312,6.1498;1.0327,-.6859,8.0686;1.8749,.0093,7.9029;1.3813,-1.6728,7.7076;.7367,-.7701,9.5771;-.0081,.0034,9.8467;1.6524,-.5098,10.1374;.2566,-2.1381,10.0636;1.0151,-2.9139,9.8557;.0769,-2.1293,11.1526;-.6809,-2.4503,9.5752;-3.8309,-2.4836,6.5507;-3.9658,-2.0039,7.5568;-2.4519,-.6328,6.2673;-2.1867,.1855,5.588;-4.0808,2.7926,6.2413;-4.2788,1.9872,5.5123;-3.8215,3.6974,5.6659;-5.0234,2.9961,6.7807;-2.955,2.4225,7.2063;-2.0527,2.1582,6.6286;-2.6794,3.312,7.7999;-3.2923,1.2981,8.1869;-4.0365,1.6689,8.92;-2.4092,1.0108,8.7826;-3.9314,.0455,7.6283;-4.0581,-.966,8.3879;-4.7418,.2449,6.8963;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261054959951</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">0.000734546729 0.000140548499 0.025982730620 0.008420210037</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.108813846 0.000060737 0.000104634 0.000160077 0.000210602 0.000451393 0.000560523 0.000644709 0.000927097 0.001214067 0.001411145 0.002091103 0.002348543 0.002818003 0.003170457 0.004492233 0.005042634 0.006170740 0.007748249 0.008650966 0.009374309 0.011331200 0.012111526 0.013673076 0.015867412 0.018004855 0.022118361 0.024474750 0.025598286 0.030836666 0.032110258 0.032584383 0.034674211 0.035856041 0.037324898 0.041776478 0.044515950 0.046490442 0.048073864 0.049357492 0.049671056 0.052476174 0.052951454 0.053931826 0.054751680 0.055426248 0.056593085 0.058172262 0.059311867 0.064669730 0.066827250 0.069368579 0.072363597 0.074197412 0.076069185 0.076233366 0.078064373 0.080948197 0.081790524 0.084630835 0.092941269 0.097242631 0.099075925 0.099476716 0.107390697 0.109982853 0.112121180 0.112582091 0.113609097 0.116623577 0.121645020 0.129167293 0.133641080 0.136526336 0.138314926 0.142559571 0.148276296 0.149458344 0.161997774 0.163347584 0.167877747 0.177714406 0.179233452 0.181237547 0.196595272 0.198465641 0.204162704 0.215565458 0.220841122 0.227268055 0.261750368 0.278905092 0.299455057 0.308629938 0.354199537 0.375643502 0.399556994 0.423367889 0.469957381 0.521852722 0.526917533 0.589253834 0.615417995 0.627283083 0.633742058 0.705923987 0.747014737 0.752711377 0.767961930 0.771092459 0.776885776 0.778312568 0.781116040 0.795491857 0.798116804 0.799687284 0.806731835 0.820674651 0.825488484 0.826574182 0.841847453 0.854050231 0.862322285 0.868586805 0.881943809 0.901365555 0.902896950 0.908220137 0.912477141 0.919818542 0.927106959 0.933782365 1.059138495 1.121471333 1.289326746</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.91038112" y3="-2.28346425" z3="2.07132848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.85030693" y3="-2.17693945" z3="1.78148797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.51461492" y3="-2.12849926" z3="1.16113713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.0640581" y3="-3.3257756" z3="2.4040475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.30764703" y3="-1.29505086" z3="3.16673115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.39823554" y3="-1.35889874" z3="3.33083235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.11170214" y3="-0.26242983" z3="2.82049692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.60868936" y3="-1.52222935" z3="4.50958133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.83899689" y3="-2.53202568" z3="4.89013489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.02188532" y3="-0.81411728" z3="5.25093975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.0879577" y3="-1.35332253" z3="4.45028337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.81518203" y3="-0.37173799" z3="4.02445516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.65289603" y3="-2.1145958" z3="3.77483914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.40163721" y3="-1.52842042" z3="5.77927012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.36728533" y3="-1.09385948" z3="7.22545236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.07978683" y3="-2.13366114" z3="6.97958161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.78326333" y3="-1.14594021" z3="8.24749134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.12497937" y3="-0.2045407" z3="7.19704095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.40325426" y3="0.82207406" z3="7.50158175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.2364641" y3="-0.12526813" z3="6.15435755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.03349239" y3="-0.67780911" z3="8.08013066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.87354435" y3="0.02211221" z3="7.92343144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.39084353" y3="-1.66233177" z3="7.72107133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.72385122" y3="-0.76566562" z3="9.58586937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.02733624" y3="0.00378563" z3="9.84970732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.6330634" y3="-0.50147305" z3="10.15507882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.24619525" y3="-2.136619" z3="10.06614712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.01064865" y3="-2.90835039" z3="9.86483877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.05573679" y3="-2.12995574" z3="11.15341851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.6849758" y3="-2.45322621" z3="9.56838813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.81618116" y3="-2.48969769" z3="6.53839489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.95452737" y3="-2.01059416" z3="7.54714412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.44127986" y3="-0.63593793" z3="6.25770212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.17637937" y3="0.18257251" z3="5.57838817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.0792079" y3="2.79089683" z3="6.2405125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.27810534" y3="1.9869238" z3="5.51020056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.82051139" y3="3.69675339" z3="5.6665951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.02118818" y3="2.99338969" z3="6.78139363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-2.95242774" y3="2.41887019" z3="7.20363794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.05086339" y3="2.15592634" z3="6.62450074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.6765217" y3="3.30691789" z3="7.79916402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.28884645" y3="1.29208596" z3="8.18169398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.03482176" y3="1.66001055" z3="8.91454181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.40608596" y3="1.00501702" z3="8.77789043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-3.92468098" y3="0.0394077" z3="7.61948609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.05045161" y3="-0.97357774" z3="8.37802034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.73417209" y3="0.23860863" z3="6.88693313">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a45" 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:-5.9104,-2.2835,2.0713;-4.8503,-2.1769,1.7815;-6.5146,-2.1285,1.1611;-6.0641,-3.3258,2.404;-6.3076,-1.2951,3.1667;-7.3982,-1.3589,3.3308;-6.1117,-.2624,2.8205;-5.6087,-1.5222,4.5096;-5.839,-2.532,4.8901;-6.0219,-.8141,5.2509;-4.088,-1.3533,4.4503;-3.8152,-.3717,4.0245;-3.6529,-2.1146,3.7748;-3.4016,-1.5284,5.7793;-1.3673,-1.0939,7.2255;-1.0798,-2.1337,6.9796;-1.7833,-1.1459,8.2475;-.125,-.2045,7.197;-.4033,.8221,7.5016;.2365,-.1253,6.1544;1.0335,-.6778,8.0801;1.8735,.0221,7.9234;1.3908,-1.6623,7.7211;.7239,-.7657,9.5859;-.0273,.0038,9.8497;1.6331,-.5015,10.1551;.2462,-2.1366,10.0661;1.0106,-2.9084,9.8648;.0557,-2.13,11.1534;-.685,-2.4532,9.5684;-3.8162,-2.4897,6.5384;-3.9545,-2.0106,7.5471;-2.4413,-.6359,6.2577;-2.1764,.1826,5.5784;-4.0792,2.7909,6.2405;-4.2781,1.9869,5.5102;-3.8205,3.6968,5.6666;-5.0212,2.9934,6.7814;-2.9524,2.4189,7.2036;-2.0509,2.1559,6.6245;-2.6765,3.3069,7.7992;-3.2888,1.2921,8.1817;-4.0348,1.66,8.9145;-2.4061,1.005,8.7779;-3.9247,.0394,7.6195;-4.0505,-.9736,8.378;-4.7342,.2386,6.8869;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261066518497</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">0.000733710341 0.000109276782 0.025905470131 0.008412977910</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.108812798 0.000061004 0.000101957 0.000162135 0.000210860 0.000468991 0.000570142 0.000644245 0.000929059 0.001215076 0.001411630 0.002093276 0.002348638 0.002819655 0.003170112 0.004492151 0.005043140 0.006171671 0.007748661 0.008648572 0.009372820 0.011330977 0.012111255 0.013673742 0.015866876 0.018005269 0.022120920 0.024474670 0.025600867 0.030836693 0.032110446 0.032584483 0.034674280 0.035856874 0.037325027 0.041777288 0.044528827 0.046490501 0.048073802 0.049359440 0.049671035 0.052479182 0.052951472 0.053931740 0.054752072 0.055426181 0.056592913 0.058172150 0.059313225 0.064669678 0.066827123 0.069368871 0.072363592 0.074197554 0.076069380 0.076233253 0.078065333 0.080948174 0.081790450 0.084631784 0.092947229 0.097242655 0.099075916 0.099477262 0.107391435 0.109983168 0.112121162 0.112582107 0.113610186 0.116623628 0.121659196 0.129167318 0.133641238 0.136526055 0.138316721 0.142567452 0.148276299 0.149460850 0.161997905 0.163347820 0.167877802 0.177714835 0.179233501 0.181237821 0.196597300 0.198466347 0.204162840 0.215575279 0.220841031 0.227267579 0.261751445 0.278913214 0.299460311 0.308631599 0.354202535 0.375671687 0.399557566 0.423387814 0.469957301 0.521856339 0.526917549 0.589254145 0.615418072 0.627283461 0.633742027 0.705926095 0.747015790 0.752711392 0.767961792 0.771094422 0.776887143 0.778312800 0.781116045 0.795491947 0.798117133 0.799687311 0.806735052 0.820674674 0.825488732 0.826576346 0.841847707 0.854050679 0.862322508 0.868587434 0.881943824 0.901366168 0.902896938 0.908221114 0.912478025 0.919820126 0.927108191 0.933787234 1.059197581 1.121484334 1.289326636</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.92661314" y3="-2.28236133" z3="2.07748312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.86668519" y3="-2.18830477" z3="1.78286771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.53296463" y3="-2.12486321" z3="1.16927329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.08996357" y3="-3.32161901" z3="2.41518153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.30890492" y3="-1.28515599" z3="3.17035355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.39921924" y3="-1.33799398" z3="3.340232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.10497762" y3="-0.25589861" z3="2.8186207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.6054304" y3="-1.51283583" z3="4.51060283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.84088228" y3="-2.51984244" z3="4.89544398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.01065394" y3="-0.79941672" z3="5.25135044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.08371247" y3="-1.35445479" z3="4.44440419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.80611389" y3="-0.37553802" z3="4.01560061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.65702048" y3="-2.12030023" z3="3.76880733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.39375346" y3="-1.53168977" z3="5.77125199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.35929584" y3="-1.097408" z3="7.21756466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.0680226" y3="-2.13568755" z3="6.96921054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.77742508" y3="-1.15403542" z3="8.23848793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.11982222" y3="-0.20432848" z3="7.19510359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.40335616" y3="0.82218611" z3="7.49490226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.24868042" y3="-0.1266022" z3="6.15485019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.033173" y3="-0.67174912" z3="8.08844952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.87200474" y3="0.0306884" z3="7.93739514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.39690987" y3="-1.6557069" z3="7.7344564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.71020456" y3="-0.75780176" z3="9.59163796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.05225177" y3="0.00408324" z3="9.84575887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.61071813" y3="-0.48163594" z3="10.16911679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.24292079" y3="-2.13255129" z3="10.07116278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.01915672" y3="-2.89597395" z3="9.88228474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.0385654" y3="-2.12409057" z3="11.15598475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.67820317" y3="-2.46204504" z3="9.56261625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.80687073" y3="-2.49443775" z3="6.52981515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.94588529" y3="-2.01606346" z3="7.53950257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.43274663" y3="-0.63963633" z3="6.24930444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.16939905" y3="0.18102007" z3="5.57206215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.08088444" y3="2.78489106" z3="6.24186039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.27816379" y3="1.98232034" z3="5.50957548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.82552758" y3="3.69306161" z3="5.67008728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.02286144" y3="2.98314984" z3="6.78434245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-2.95189367" y3="2.41369034" z3="7.20272201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.0503888" y3="2.15442933" z3="6.62179147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.67753936" y3="3.30114258" z3="7.79984326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.2841656" y3="1.28393647" z3="8.17882111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.02984768" y3="1.64871863" z3="8.91357742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.3999537" y3="0.99743361" z3="8.77317825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-3.91849464" y3="0.03161995" z3="7.61493981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.04170133" y3="-0.98343386" z3="8.37078748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.72822187" y3="0.23042802" z3="6.88268548">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a45" 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:-5.9266,-2.2824,2.0775;-4.8667,-2.1883,1.7829;-6.533,-2.1249,1.1693;-6.09,-3.3216,2.4152;-6.3089,-1.2852,3.1704;-7.3992,-1.338,3.3402;-6.105,-.2559,2.8186;-5.6054,-1.5128,4.5106;-5.8409,-2.5198,4.8954;-6.0107,-.7994,5.2514;-4.0837,-1.3545,4.4444;-3.8061,-.3755,4.0156;-3.657,-2.1203,3.7688;-3.3938,-1.5317,5.7713;-1.3593,-1.0974,7.2176;-1.068,-2.1357,6.9692;-1.7774,-1.154,8.2385;-.1198,-.2043,7.1951;-.4034,.8222,7.4949;.2487,-.1266,6.1549;1.0332,-.6717,8.0884;1.872,.0307,7.9374;1.3969,-1.6557,7.7345;.7102,-.7578,9.5916;-.0523,.0041,9.8458;1.6107,-.4816,10.1691;.2429,-2.1326,10.0712;1.0192,-2.896,9.8823;.0386,-2.1241,11.156;-.6782,-2.462,9.5626;-3.8069,-2.4944,6.5298;-3.9459,-2.0161,7.5395;-2.4327,-.6396,6.2493;-2.1694,.181,5.5721;-4.0809,2.7849,6.2419;-4.2782,1.9823,5.5096;-3.8255,3.6931,5.6701;-5.0229,2.9831,6.7843;-2.9519,2.4137,7.2027;-2.0504,2.1544,6.6218;-2.6775,3.3011,7.7998;-3.2842,1.2839,8.1788;-4.0298,1.6487,8.9136;-2.4,.9974,8.7732;-3.9185,.0316,7.6149;-4.0417,-.9834,8.3708;-4.7282,.2304,6.8827;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261069252440</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">0.000328088588 0.000088044380 0.007427526749 0.002381904906</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.108813596 0.000051619 0.000101501 0.000167851 0.000251760 0.000469122 0.000569124 0.000644012 0.000929281 0.001215101 0.001411718 0.002094003 0.002348708 0.002819600 0.003170441 0.004492141 0.005043139 0.006172067 0.007748751 0.008650684 0.009375090 0.011331181 0.012112122 0.013674715 0.015867190 0.018009404 0.022122152 0.024475534 0.025601990 0.030836779 0.032110949 0.032584652 0.034674305 0.035856914 0.037325396 0.041777315 0.044531989 0.046490516 0.048073945 0.049359811 0.049671480 0.052479179 0.052951398 0.053931997 0.054751860 0.055426132 0.056592784 0.058172160 0.059313140 0.064669668 0.066827416 0.069368164 0.072363519 0.074197527 0.076069175 0.076233605 0.078065467 0.080948215 0.081790952 0.084631915 0.092948529 0.097242715 0.099076020 0.099477333 0.107392499 0.109983720 0.112121137 0.112582319 0.113610807 0.116623617 0.121666072 0.129167127 0.133641270 0.136526126 0.138316710 0.142569634 0.148276555 0.149460809 0.161998440 0.163347814 0.167877853 0.177714736 0.179234228 0.181237827 0.196599788 0.198467425 0.204162882 0.215577373 0.220847816 0.227266440 0.261752080 0.278920393 0.299461513 0.308632393 0.354206206 0.375670968 0.399557618 0.423389321 0.469957519 0.521857314 0.526917734 0.589254585 0.615418088 0.627283578 0.633742063 0.705926465 0.747015944 0.752712109 0.767970376 0.771094554 0.776889542 0.778317218 0.781117043 0.795492067 0.798118571 0.799689113 0.806736724 0.820674656 0.825488782 0.826576302 0.841849399 0.854050747 0.862322502 0.868588592 0.881945566 0.901366616 0.902899279 0.908222179 0.912478141 0.919820369 0.927108900 0.933787264 1.059200258 1.121484045 1.289328559</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.92756364" y3="-2.2863929" z3="2.07891648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.86758067" y3="-2.19573229" z3="1.78352139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.53391032" y3="-2.13095828" z3="1.17030233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.09306007" y3="-3.32401247" z3="2.42067654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.30734139" y3="-1.28436903" z3="3.16811701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.39770568" y3="-1.3341304" z3="3.3383347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.10115575" y3="-0.25685586" z3="2.81256808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.60438203" y3="-1.50890337" z3="4.50918413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.84143496" y3="-2.5143562" z3="4.89715336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.00864985" y3="-0.79247363" z3="5.2474696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.08240468" y3="-1.35304777" z3="4.44299452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.80320195" y3="-0.37490036" z3="4.01352941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.65690098" y3="-2.12016636" z3="3.76818002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.39312668" y3="-1.53079572" z3="5.77010567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.35963542" y3="-1.09666359" z3="7.21782805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.06865618" y3="-2.13483883" z3="6.96893741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.77746697" y3="-1.1536619" z3="8.23879742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.11988799" y3="-0.20392229" z3="7.1953441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.40276251" y3="0.82243275" z3="7.49608563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.24799097" y3="-0.1254511" z3="6.15497389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.03363561" y3="-0.67232869" z3="8.08723809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.87267858" y3="0.02957831" z3="7.93511329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.39619622" y3="-1.65648926" z3="7.73282667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.71320014" y3="-0.75820547" z3="9.59072137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.04496935" y3="0.00682799" z3="9.84658822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.615927" y3="-0.48646591" z3="10.16619578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.2409896" y3="-2.13097744" z3="10.0710611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.01233324" y3="-2.89790162" z3="9.87898628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.04086109" y3="-2.12255802" z3="11.15635552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68326264" y3="-2.45539385" z3="9.56608965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.80573235" y3="-2.49466616" z3="6.52724194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.94518375" y3="-2.01773806" z3="7.53742513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.43352375" y3="-0.63821892" z3="6.2501913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.1701597" y3="0.1830372" z3="5.57364078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.08140399" y3="2.78407746" z3="6.24322899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.27728127" y3="1.98154315" z3="5.51052195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.82606124" y3="3.69259306" z3="5.67198289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.02415889" y3="2.9814773" z3="6.78468732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-2.95322189" y3="2.41343465" z3="7.20526425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.05077023" y3="2.15530813" z3="6.62529613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.6803707" y3="3.30084835" z3="7.80313263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.28560902" y3="1.28283015" z3="8.18033305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.03220421" y3="1.64652597" z3="8.91464856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.40175508" y3="0.99653697" z3="8.77528283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-3.91848" y3="0.03038766" z3="7.61488095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.04174855" y3="-0.9852199" z3="8.37026239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.72857216" y3="0.22969385" z3="6.88313504">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a45" 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:-5.9276,-2.2864,2.0789;-4.8676,-2.1957,1.7835;-6.5339,-2.131,1.1703;-6.0931,-3.324,2.4207;-6.3073,-1.2844,3.1681;-7.3977,-1.3341,3.3383;-6.1012,-.2569,2.8126;-5.6044,-1.5089,4.5092;-5.8414,-2.5144,4.8972;-6.0086,-.7925,5.2475;-4.0824,-1.353,4.443;-3.8032,-.3749,4.0135;-3.6569,-2.1202,3.7682;-3.3931,-1.5308,5.7701;-1.3596,-1.0967,7.2178;-1.0687,-2.1348,6.9689;-1.7775,-1.1537,8.2388;-.1199,-.2039,7.1953;-.4028,.8224,7.4961;.248,-.1255,6.155;1.0336,-.6723,8.0872;1.8727,.0296,7.9351;1.3962,-1.6565,7.7328;.7132,-.7582,9.5907;-.045,.0068,9.8466;1.6159,-.4865,10.1662;.241,-2.131,10.0711;1.0123,-2.8979,9.879;.0409,-2.1226,11.1564;-.6833,-2.4554,9.5661;-3.8057,-2.4947,6.5272;-3.9452,-2.0177,7.5374;-2.4335,-.6382,6.2502;-2.1702,.183,5.5736;-4.0814,2.7841,6.2432;-4.2773,1.9815,5.5105;-3.8261,3.6926,5.672;-5.0242,2.9815,6.7847;-2.9532,2.4134,7.2053;-2.0508,2.1553,6.6253;-2.6804,3.3008,7.8031;-3.2856,1.2828,8.1803;-4.0322,1.6465,8.9146;-2.4018,.9965,8.7753;-3.9185,.0304,7.6149;-4.0417,-.9852,8.3703;-4.7286,.2297,6.8831;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261069632590</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">0.000240260438 0.000047453771 0.014845754562 0.003408051420</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001872967538 0.001248645025</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.108810054 -0.000054943 0.000113248 0.000159392 0.000261914 0.000472406 0.000626944 0.000653714 0.000933466 0.001215299 0.001410939 0.002091811 0.002354825 0.002822159 0.003170064 0.004492078 0.005044095 0.006172927 0.007751148 0.008652331 0.009375682 0.011330648 0.012112856 0.013676759 0.015866375 0.018012411 0.022125220 0.024475871 0.025602993 0.030836994 0.032111552 0.032585311 0.034674118 0.035857237 0.037323950 0.041777309 0.044537525 0.046490400 0.048076230 0.049359825 0.049675160 0.052479239 0.052952246 0.053935906 0.054751448 0.055425941 0.056592671 0.058171156 0.059310687 0.064668286 0.066826148 0.069368872 0.072364196 0.074196896 0.076070347 0.076237570 0.078065345 0.080949554 0.081793713 0.084631660 0.092950910 0.097244842 0.099077443 0.099477504 0.107394345 0.109983323 0.112121419 0.112583575 0.113613304 0.116623396 0.121677340 0.129166769 0.133642612 0.136527516 0.138316775 0.142575214 0.148276017 0.149460784 0.162001082 0.163348018 0.167879745 0.177714813 0.179236039 0.181237840 0.196611121 0.198488040 0.204163085 0.215574484 0.220864389 0.227380602 0.261754158 0.278926062 0.299476979 0.308634226 0.354251267 0.375670854 0.399558160 0.423395090 0.469960671 0.521866516 0.526917643 0.589258687 0.615418323 0.627283809 0.633742675 0.705928254 0.747019910 0.752712834 0.767997660 0.771094573 0.776898643 0.778345059 0.781116933 0.795494973 0.798124301 0.799697853 0.806742999 0.820675588 0.825489415 0.826576687 0.841852698 0.854050833 0.862322571 0.868595547 0.881949908 0.901377856 0.902902812 0.908224921 0.912478146 0.919820634 0.927114353 0.933789761 1.059230139 1.121488953 1.289345393</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.92710851" y3="-2.29640085" z3="2.08151126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.86669147" y3="-2.21057805" z3="1.78638668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.53221044" y3="-2.14554046" z3="1.17130681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.09560275" y3="-3.33125727" z3="2.43021596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.30527737" y3="-1.286022" z3="3.16353378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.39588972" y3="-1.33184414" z3="3.33299297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.09611965" y3="-0.26143807" z3="2.80124131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.60428277" y3="-1.50350942" z3="4.50682661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.84296624" y3="-2.50646211" z3="4.90029386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.00852179" y3="-0.78219727" z3="5.24036785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.08209987" y3="-1.34991466" z3="4.44174612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.80110829" y3="-0.37268953" z3="4.01139248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.65720323" y3="-2.118476" z3="3.76824465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.3938534" y3="-1.52767965" z3="5.76936424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.36068833" y3="-1.09479678" z3="7.21772902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.07052546" y3="-2.13306524" z3="6.96831073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.77816822" y3="-1.15193986" z3="8.23883834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.12034867" y3="-0.20288264" z3="7.19515836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.40240973" y3="0.82336187" z3="7.49713707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.24681152" y3="-0.12365449" z3="6.15458498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.0334955" y3="-0.67296693" z3="8.08583326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.87295281" y3="0.02860561" z3="7.93406575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.39524321" y3="-1.65695034" z3="7.73001679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.71344909" y3="-0.76036702" z3="9.58944181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.04538578" y3="0.00398456" z3="9.84624742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.61618273" y3="-0.48849723" z3="10.16528314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.24200517" y3="-2.13404661" z3="10.06813914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.0150017" y3="-2.89998034" z3="9.8769722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.03964967" y3="-2.12625484" z3="11.15329529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68114025" y3="-2.45958474" z3="9.56095741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.80664573" y3="-2.4921583" z3="6.52572816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.94612899" y3="-2.01621891" z3="7.53624899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.43446662" y3="-0.63528796" z3="6.25044525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.17116503" y3="0.18677775" z3="5.57486992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.08124732" y3="2.78644236" z3="6.24689855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.27650129" y3="1.98460185" z3="5.51325914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.82574742" y3="3.69559997" z3="5.67673933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.02437227" y3="2.98310719" z3="6.78798758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-2.95354382" y3="2.41504571" z3="7.2092097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.0506748" y3="2.15774086" z3="6.62950121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.68123008" y3="3.30190763" z3="7.80817075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.28620129" y3="1.28334634" z3="8.18292501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.03273449" y3="1.64636354" z3="8.91767022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.40236108" y3="0.99619084" z3="8.7775274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-3.9194503" y3="0.03172015" z3="7.61608433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.04270438" y3="-0.98477683" z3="8.37011444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.7294986" y3="0.23197962" z3="6.88453655">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a45" 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:-5.9271,-2.2964,2.0815;-4.8667,-2.2106,1.7864;-6.5322,-2.1455,1.1713;-6.0956,-3.3313,2.4302;-6.3053,-1.286,3.1635;-7.3959,-1.3318,3.333;-6.0961,-.2614,2.8012;-5.6043,-1.5035,4.5068;-5.843,-2.5065,4.9003;-6.0085,-.7822,5.2404;-4.0821,-1.3499,4.4417;-3.8011,-.3727,4.0114;-3.6572,-2.1185,3.7682;-3.3939,-1.5277,5.7694;-1.3607,-1.0948,7.2177;-1.0705,-2.1331,6.9683;-1.7782,-1.1519,8.2388;-.1203,-.2029,7.1952;-.4024,.8234,7.4971;.2468,-.1237,6.1546;1.0335,-.673,8.0858;1.873,.0286,7.9341;1.3952,-1.657,7.73;.7134,-.7604,9.5894;-.0454,.004,9.8462;1.6162,-.4885,10.1653;.242,-2.134,10.0681;1.015,-2.9,9.877;.0396,-2.1263,11.1533;-.6811,-2.4596,9.561;-3.8066,-2.4922,6.5257;-3.9461,-2.0162,7.5362;-2.4345,-.6353,6.2504;-2.1712,.1868,5.5749;-4.0812,2.7864,6.2469;-4.2765,1.9846,5.5133;-3.8257,3.6956,5.6767;-5.0244,2.9831,6.788;-2.9535,2.415,7.2092;-2.0507,2.1577,6.6295;-2.6812,3.3019,7.8082;-3.2862,1.2833,8.1829;-4.0327,1.6464,8.9177;-2.4024,.9962,8.7775;-3.9195,.0317,7.6161;-4.0427,-.9848,8.3701;-4.7295,.232,6.8845;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261069467878</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">0.000163258210 0.000047787285 0.022889061111 0.004911050028</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002756369805 0.001837579870</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.108808681 0.000029560 0.000112345 0.000168908 0.000270866 0.000475933 0.000627514 0.000662568 0.000933968 0.001215316 0.001417699 0.002093794 0.002357330 0.002826117 0.003171540 0.004492168 0.005044135 0.006172872 0.007751487 0.008652032 0.009374835 0.011330714 0.012113064 0.013676985 0.015866717 0.018011621 0.022125151 0.024475477 0.025602910 0.030837007 0.032111458 0.032585373 0.034674108 0.035857271 0.037324150 0.041777336 0.044537475 0.046490400 0.048076239 0.049359809 0.049675031 0.052479242 0.052952439 0.053935864 0.054751351 0.055426047 0.056592698 0.058171081 0.059310097 0.064668075 0.066825641 0.069369338 0.072363996 0.074197518 0.076070837 0.076237540 0.078065276 0.080949571 0.081793718 0.084631495 0.092950906 0.097245457 0.099077727 0.099477519 0.107394305 0.109983577 0.112121377 0.112583559 0.113613469 0.116623360 0.121677094 0.129166730 0.133643702 0.136527678 0.138316778 0.142575703 0.148277485 0.149460742 0.162001305 0.163348113 0.167881409 0.177716832 0.179236140 0.181237923 0.196611407 0.198494276 0.204163101 0.215583445 0.220869973 0.227383945 0.261756213 0.278929857 0.299483238 0.308638831 0.354258228 0.375674852 0.399558398 0.423402810 0.469962964 0.521869498 0.526917738 0.589260989 0.615419995 0.627283841 0.633743215 0.705929227 0.747024418 0.752712875 0.768006002 0.771094822 0.776901815 0.778353454 0.781117019 0.795494943 0.798126430 0.799702113 0.806746797 0.820675693 0.825489837 0.826578622 0.841852945 0.854053134 0.862322803 0.868598733 0.881950631 0.901380929 0.902903091 0.908226591 0.912478714 0.919820704 0.927118046 0.933793109 1.059232894 1.121489056 1.289345154</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.9251492" y3="-2.28359704" z3="2.07711559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.86556539" y3="-2.18768899" z3="1.78220161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.5320025" y3="-2.12746728" z3="1.16894789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.0864647" y3="-3.3229893" z3="2.41534341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.30901063" y3="-1.28687376" z3="3.16960392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.39916845" y3="-1.34129739" z3="3.33932089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.1066507" y3="-0.25742332" z3="2.81760447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.60551104" y3="-1.51340938" z3="4.51006903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.8395447" y3="-2.52070775" z3="4.8949789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.01200148" y3="-0.80056456" z3="5.25052921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.08411409" y3="-1.35278737" z3="4.44446724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.80779182" y3="-0.37310436" z3="4.01661603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.65603143" y3="-2.11730033" z3="3.76838242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.39435022" y3="-1.53044469" z3="5.77135415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.36017263" y3="-1.09664918" z3="7.21812597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.06993993" y3="-2.13516113" z3="6.9697938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.77773066" y3="-1.1527648" z3="8.23926437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.11989124" y3="-0.20469976" z3="7.1947885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.40215629" y3="0.82201456" z3="7.4949119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.2478642" y3="-0.1271431" z3="6.1542984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.03343057" y3="-0.67324644" z3="8.08695223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.87283532" y3="0.02823183" z3="7.93469791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.3956088" y3="-1.65769227" z3="7.73289984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.71240943" y3="-0.75847465" z3="9.59045538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.04693155" y3="0.00585336" z3="9.84554602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.61456435" y3="-0.48530801" z3="10.16643327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.24139568" y3="-2.13160234" z3="10.0710232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.0146229" y3="-2.89749497" z3="9.88115537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.0388282" y3="-2.12243668" z3="11.15605481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68142966" y3="-2.45808421" z3="9.56413975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.80704151" y3="-2.493795" z3="6.52918811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.94605268" y3="-2.01624418" z3="7.53907924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.4339805" y3="-0.63813782" z3="6.25049193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.17059072" y3="0.18282254" z3="5.57360033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.08005555" y3="2.78495857" z3="6.24221473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.27644709" y3="1.9821687" z3="5.5099274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.82428116" y3="3.69305524" z3="5.67049556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.02264554" y3="2.9831403" z3="6.78367553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-2.95195779" y3="2.41417882" z3="7.20429596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.04969552" y3="2.15532632" z3="6.62434523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.67858059" y3="3.30174045" z3="7.80171654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.28478934" y3="1.28422045" z3="8.17996525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.03097561" y3="1.64874382" z3="8.91430355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.40093058" y3="0.99768089" z3="8.77481807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-3.91861481" y3="0.03186882" z3="7.61537416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.04211665" y3="-0.98326991" z3="8.37120761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.72867953" y3="0.23119258" z3="6.88357717">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a45" 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:-5.9251,-2.2836,2.0771;-4.8656,-2.1877,1.7822;-6.532,-2.1275,1.1689;-6.0865,-3.323,2.4153;-6.309,-1.2869,3.1696;-7.3992,-1.3413,3.3393;-6.1067,-.2574,2.8176;-5.6055,-1.5134,4.5101;-5.8395,-2.5207,4.895;-6.012,-.8006,5.2505;-4.0841,-1.3528,4.4445;-3.8078,-.3731,4.0166;-3.656,-2.1173,3.7684;-3.3944,-1.5304,5.7714;-1.3602,-1.0966,7.2181;-1.0699,-2.1352,6.9698;-1.7777,-1.1528,8.2393;-.1199,-.2047,7.1948;-.4022,.822,7.4949;.2479,-.1271,6.1543;1.0334,-.6732,8.087;1.8728,.0282,7.9347;1.3956,-1.6577,7.7329;.7124,-.7585,9.5905;-.0469,.0059,9.8455;1.6146,-.4853,10.1664;.2414,-2.1316,10.071;1.0146,-2.8975,9.8812;.0388,-2.1224,11.1561;-.6814,-2.4581,9.5641;-3.807,-2.4938,6.5292;-3.9461,-2.0162,7.5391;-2.434,-.6381,6.2505;-2.1706,.1828,5.5736;-4.0801,2.785,6.2422;-4.2764,1.9822,5.5099;-3.8243,3.6931,5.6705;-5.0226,2.9831,6.7837;-2.952,2.4142,7.2043;-2.0497,2.1553,6.6243;-2.6786,3.3017,7.8017;-3.2848,1.2842,8.18;-4.031,1.6487,8.9143;-2.4009,.9977,8.7748;-3.9186,.0319,7.6154;-4.0421,-.9833,8.3712;-4.7287,.2312,6.8836;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261069799734</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">0.000078276409 0.000021556347 0.007564061999 0.001896368157</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.005748858509 0.003832572339</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.108807316 0.000058051 0.000092738 0.000187822 0.000255504 0.000447088 0.000633058 0.000670602 0.000935665 0.001215988 0.001410790 0.002090878 0.002361300 0.002830200 0.003170340 0.004492533 0.005045050 0.006174220 0.007753047 0.008650597 0.009372190 0.011330323 0.012113204 0.013673920 0.015864072 0.018014583 0.022126976 0.024474459 0.025602526 0.030837192 0.032112434 0.032584583 0.034673998 0.035857369 0.037326225 0.041777544 0.044543249 0.046490360 0.048079288 0.049360435 0.049676487 0.052479226 0.052951616 0.053936695 0.054753017 0.055427052 0.056594226 0.058173532 0.059310414 0.064674703 0.066827334 0.069370845 0.072371554 0.074194971 0.076071999 0.076241864 0.078065845 0.080948640 0.081796424 0.084632826 0.092952386 0.097246879 0.099079373 0.099477557 0.107394231 0.109984743 0.112122144 0.112583536 0.113615235 0.116623202 0.121683119 0.129168293 0.133644875 0.136530648 0.138316919 0.142577520 0.148280119 0.149460899 0.162004162 0.163348393 0.167879877 0.177719487 0.179236714 0.181237997 0.196613439 0.198506799 0.204163178 0.215627094 0.220905361 0.227402258 0.261770092 0.278949677 0.299495305 0.308644754 0.354271102 0.375679511 0.399558571 0.423410876 0.469965972 0.521874406 0.526918087 0.589265658 0.615422855 0.627283784 0.633744094 0.705930380 0.747028973 0.752716326 0.768018580 0.771096527 0.776906494 0.778370512 0.781119236 0.795495436 0.798129565 0.799707561 0.806752666 0.820675864 0.825491326 0.826580285 0.841864260 0.854058010 0.862323343 0.868611978 0.881953035 0.901384888 0.902907807 0.908229012 0.912479998 0.919822824 0.927119209 0.933796315 1.059244960 1.121499065 1.289347311</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="-5.92596424" y3="-2.28842613" z3="2.07913715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.86620609" y3="-2.19525305" z3="1.78399912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.53252797" y3="-2.13418161" z3="1.17046426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.08902137" y3="-3.3264277" z3="2.42062652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.30823766" y3="-1.28763452" z3="3.16841383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.39847983" y3="-1.33987143" z3="3.33830513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.10434332" y3="-0.25965779" z3="2.81316512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.60504812" y3="-1.51099834" z3="4.50955924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.83998571" y3="-2.51700474" z3="4.89720411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.01095326" y3="-0.79569814" z3="5.24795923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.08345601" y3="-1.35195657" z3="4.44377716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.80612229" y3="-0.37294744" z3="4.01506585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.65619748" y3="-2.11760119" z3="3.76843728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.39396496" y3="-1.52930419" z3="5.77083563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.36014273" y3="-1.09545682" z3="7.21795015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.06911294" y3="-2.13354422" z3="6.96868344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.77810002" y3="-1.15279073" z3="8.23888558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.12034853" y3="-0.20271831" z3="7.19607962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.40318095" y3="0.82339837" z3="7.49771579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.24755429" y3="-0.12341566" z3="6.15576096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.03309198" y3="-0.67199347" z3="8.08767222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.87196244" y3="0.03053238" z3="7.93707158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.39622118" y3="-1.65543406" z3="7.7317527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.71173777" y3="-0.76054807" z3="9.59090207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.04828599" y3="0.00256825" z3="9.84739667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.61351064" y3="-0.48777002" z3="10.16759038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.24182452" y3="-2.13508265" z3="10.06858503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.01531986" y3="-2.90001397" z3="9.87662864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.03984563" y3="-2.12856594" z3="11.15362977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68094906" y3="-2.46098707" z3="9.5615401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8066004" y3="-2.49282433" z3="6.52848429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.94593636" y3="-2.01543431" z3="7.53843738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.4339411" y3="-0.63680165" z3="6.25031023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.17051403" y3="0.1842432" z3="5.57353494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.07987678" y3="2.78646989" z3="6.24275218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.27640798" y3="1.98389002" z3="5.51027607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.82379968" y3="3.69462371" z3="5.67125989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.02246653" y3="2.98479395" z3="6.78416505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-2.95198456" y3="2.41518404" z3="7.20487483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.04968154" y3="2.1563352" z3="6.62497935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.67851841" y3="3.30252086" z3="7.80259042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.28518605" y3="1.28501828" z3="8.18016964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.03166075" y3="1.64938604" z3="8.9142891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.40158013" y3="0.9983712" z3="8.775315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-3.9187357" y3="0.03273518" z3="7.61513056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.0423086" y3="-0.98254963" z3="8.37073492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.72872524" y3="0.23216046" z3="6.88325369">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a45" 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:-5.926,-2.2884,2.0791;-4.8662,-2.1953,1.784;-6.5325,-2.1342,1.1705;-6.089,-3.3264,2.4206;-6.3082,-1.2876,3.1684;-7.3985,-1.3399,3.3383;-6.1043,-.2597,2.8132;-5.605,-1.511,4.5096;-5.84,-2.517,4.8972;-6.011,-.7957,5.248;-4.0835,-1.352,4.4438;-3.8061,-.3729,4.0151;-3.6562,-2.1176,3.7684;-3.394,-1.5293,5.7708;-1.3601,-1.0955,7.218;-1.0691,-2.1335,6.9687;-1.7781,-1.1528,8.2389;-.1203,-.2027,7.1961;-.4032,.8234,7.4977;.2476,-.1234,6.1558;1.0331,-.672,8.0877;1.872,.0305,7.9371;1.3962,-1.6554,7.7318;.7117,-.7605,9.5909;-.0483,.0026,9.8474;1.6135,-.4878,10.1676;.2418,-2.1351,10.0686;1.0153,-2.9,9.8766;.0398,-2.1286,11.1536;-.6809,-2.461,9.5615;-3.8066,-2.4928,6.5285;-3.9459,-2.0154,7.5384;-2.4339,-.6368,6.2503;-2.1705,.1842,5.5735;-4.0799,2.7865,6.2428;-4.2764,1.9839,5.5103;-3.8238,3.6946,5.6713;-5.0225,2.9848,6.7842;-2.952,2.4152,7.2049;-2.0497,2.1563,6.625;-2.6785,3.3025,7.8026;-3.2852,1.285,8.1802;-4.0317,1.6494,8.9143;-2.4016,.9984,8.7753;-3.9187,.0327,7.6151;-4.0423,-.9825,8.3707;-4.7287,.2322,6.8833;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.261069836316</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">-919.49206104 25.48651325 29.15882572 38.85019608 44.92916093 65.19023047 70.24210974 74.72588506 97.64143417 115.27486806 118.57501378 157.85653784 169.75247644 192.28827230 197.24488353 225.50737272 241.25865897 251.11853548 263.41542752 279.47107092 304.78002625 306.58686190 332.01098046 374.42960552 398.43563497 416.37846547 424.22429087 440.30148064 501.15301205 554.17402145 560.52476480 598.85971101 732.36856313 742.17422620 760.68413297 766.63863519 786.78331756 792.85776661 818.40486364 848.90738973 876.18323544 891.00701064 903.38394521 909.37276812 913.61675282 954.07119034 965.26178858 1001.70608591 1006.50670280 1015.19523896 1024.54733532 1054.98688062 1063.88504765 1083.97559041 1111.26060130 1118.21914520 1122.24474600 1130.34948095 1131.06591114 1140.76087447 1149.62546109 1152.66646643 1170.90337133 1200.88061852 1224.95690556 1232.08032058 1242.60077156 1275.68010390 1282.02174820 1295.40326259 1302.77084508 1306.30603243 1331.45735975 1334.86724774 1338.33769284 1359.25315718 1368.05003471 1380.72882947 1391.33823714 1394.77950853 1410.85842845 1411.40575385 1420.13237980 1427.88362328 1430.62647470 1432.61204415 1434.60600368 1460.51567524 1464.05472180 1482.15581623 1484.46622794 1488.49178521 1488.89913760 1491.27086418 1493.63296677 1496.46028631 1497.60613512 1498.19978522 1502.53274952 1503.54986000 1507.29690186 1518.21667863 1534.85953793 1636.04597649 1682.20978053 1862.18413429 3015.36015715 3023.87771723 3024.38767416 3027.68748526 3029.50331147 3030.82878383 3031.74408121 3032.08468690 3034.04304792 3036.10591508 3038.85558502 3050.54297659 3055.89233693 3072.79755042 3079.80646454 3083.85188273 3085.11809094 3092.74187416 3093.80657621 3101.47634468 3110.74140011 3115.00583457 3121.92282740 3122.93747635 3124.48702008 3127.26290815 3127.71278433 3143.66886037 3175.70087579</array>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.88109053" y3="0.25642047" z3="0.13151913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.56114083" y3="-0.0149749" z3="-0.69558175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.87868774" y3="-0.60960138" z3="0.82036679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.47758151" y3="0.44885783" z3="-0.44828103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.47835297" y3="1.28055699" z3="-1.17339413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.2013719" y3="-0.45579878" z3="-1.02007872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.40356584" y3="0.71900672" z3="0.60925103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.40257315" y3="-0.06917197" z3="1.38251657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.62602575" y3="1.66740094" z3="1.1345181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-1.01527145" y3="0.86622888" z3="0.04453998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="1.48765923" y3="0.77709666" z3="0.42688844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="1.43122868" y3="1.88091503" z3="0.48035124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="1.8750866" y3="0.55905517" z3="-0.58436948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="2.45617098" y3="0.26721683" z3="1.49298297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="2.55312691" y3="-0.83120284" z3="1.40372068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.02128049" y3="0.45389838" z3="2.49294526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="3.85671514" y3="0.88517996" z3="1.44630108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="4.42870559" y3="0.46785598" z3="2.29400056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="3.78501874" y3="1.97322948" z3="1.637886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="4.64010615" y3="0.64748255" z3="0.14222712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="4.33535195" y3="-0.32289715" z3="-0.29510595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="5.71316107" y3="0.54171784" z3="0.38209906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="4.49558794" y3="1.75176249" z3="-0.90563981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="4.85394534" y3="2.71741425" z3="-0.50644204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="5.0894193" y3="1.52136855" z3="-1.806996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="3.4497817" y3="1.89143921" z3="-1.22438587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-0.88870787" y3="1.55171835" z3="-1.04484351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-0.25634101" y3="0.90262827" z3="-1.71276208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="0.09204931" y3="0.20262372" z3="0.57517302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.10102617" y3="-0.40045034" z3="1.46991142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-0.78527575" y3="-3.49304024" z3="0.55733716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-1.5027192" y3="-2.66909948" z3="0.71757681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.90371234" y3="-4.19731922" z3="1.39810239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.08134778" y3="-4.02069237" z3="-0.36724942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.65403419" y3="-2.98610035" z3="0.4732365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.88894992" y3="-2.4058103" z3="1.38181247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="1.34338863" y3="-3.84871551" z3="0.48322735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.97093934" y3="-2.15486393" z3="-0.77099617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="0.96414542" y3="-2.81742916" z3="-1.6597486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="1.99078601" y3="-1.73693588" z3="-0.72228375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="0.00830244" y3="-1.0478923" z3="-1.1408763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="0.3383173" y3="-0.23483182" z3="-2.06122096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-1.05955853" y3="-1.34169342" z3="-1.07122632">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" 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 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:-5.4405,1.4808,.8542;-4.8641,1.7246,1.7637;-6.4856,1.3125,1.1655;-5.4236,2.3695,.198;-4.8811,.2564,.1315;-5.5611,-.015,-.6956;-4.8787,-.6096,.8204;-3.4776,.4489,-.4483;-3.4784,1.2806,-1.1734;-3.2014,-.4558,-1.0201;-2.4036,.719,.6093;-2.4026,-.0692,1.3825;-2.626,1.6674,1.1345;-1.0153,.8662,.0445;1.4877,.7771,.4269;1.4312,1.8809,.4804;1.8751,.5591,-.5844;2.4562,.2672,1.493;2.5531,-.8312,1.4037;2.0213,.4539,2.4929;3.8567,.8852,1.4463;4.4287,.4679,2.294;3.785,1.9732,1.6379;4.6401,.6475,.1422;4.3354,-.3229,-.2951;5.7132,.5417,.3821;4.4956,1.7518,-.9056;4.8539,2.7174,-.5064;5.0894,1.5214,-1.807;3.4498,1.8914,-1.2244;-.8887,1.5517,-1.0448;-.2563,.9026,-1.7128;.092,.2026,.5752;-.101,-.4005,1.4699;-.7853,-3.493,.5573;-1.5027,-2.6691,.7176;-.9037,-4.1973,1.3981;-1.0813,-4.0207,-.3672;.654,-2.9861,.4732;.8889,-2.4058,1.3818;1.3434,-3.8487,.4832;.9709,-2.1549,-.771;.9641,-2.8174,-1.6597;1.9908,-1.7369,-.7223;.0083,-1.0479,-1.1409;.3383,-.2348,-2.0612;-1.0596,-1.3417,-1.0712;</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">-739.261069836316</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429669862282</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.831399974034</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">0.447570499075</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451347237352</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.809722598964</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">0.000053838091</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">0.000119374244</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.379579828253</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.881490008063</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">-739.261069836316</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429669862282</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.831399974034</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">0.447570499075</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451347237352</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.809722598964</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">0.000053838091</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">0.000119374244</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.379579828253</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.881490008063</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-5.92596424" y3="-2.28842613" z3="2.07913715">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-4.86620609" y3="-2.19525305" z3="1.78399912">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-6.53252797" y3="-2.13418161" z3="1.17046426">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-6.08902137" y3="-3.3264277" z3="2.42062652">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-6.30823766" y3="-1.28763452" z3="3.16841383">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-7.39847983" y3="-1.33987143" z3="3.33830513">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-6.10434332" y3="-0.25965779" z3="2.81316512">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-5.60504812" y3="-1.51099834" z3="4.50955924">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-5.83998571" y3="-2.51700474" z3="4.89720411">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-6.01095326" y3="-0.79569814" z3="5.24795923">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-4.08345601" y3="-1.35195657" z3="4.44377716">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-3.80612229" y3="-0.37294744" z3="4.01506585">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-3.65619748" y3="-2.11760119" z3="3.76843728">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-3.39396496" y3="-1.52930419" z3="5.77083563">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-1.36014273" y3="-1.09545682" z3="7.21795015">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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