<?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="-2.24002281" y3="-0.7838807" z3="3.34163427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.43035757" y3="-0.00396537" z3="4.09954329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.76514257" y3="-0.48942177" z3="2.4146578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.15669893" y3="-0.77617046" z3="3.13184405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.69034311" y3="-2.16128509" z3="3.82290847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.16596561" y3="-2.40624893" z3="4.76390965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.37154965" y3="-2.92599409" z3="3.0923381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.20114336" y3="-2.30528776" z3="4.03216657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.41650064" y3="-3.31818866" z3="4.41281717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.72143302" y3="-2.21211432" z3="3.06130406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.82062921" y3="-1.28281052" z3="5.00071834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.89116059" y3="-1.52459481" z3="5.13060054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.7521115" y3="-0.26407846" z3="4.58551475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.1719688" y3="-1.32200131" z3="6.35704221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.38281702" y3="-0.34386524" z3="7.87074426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.67502402" y3="-0.89302877" z3="8.78274712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.05773505" y3="0.66011326" z3="8.19716235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.20361977" y3="-1.05129289" z3="7.19585151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.98645817" y3="-0.55411955" z3="6.23276958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.50275777" y3="-2.08830574" z3="6.9545305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05396669" y3="-1.08073726" z3="8.06220568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.21084404" y3="-1.47102696" z3="9.06239034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.4116118" y3="-0.04458376" z3="8.2211904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.19176414" y3="-1.92764082" z3="7.48495794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.85766348" y3="-2.97985425" z3="7.41331667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.03373148" y3="-1.92253162" z3="8.20048936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.69295823" y3="-1.46261976" z3="6.11824426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.99445867" y3="-0.39959202" z3="6.1461481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.56878766" y3="-2.05148444" z3="5.7957457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.91864479" y3="-1.57032768" z3="5.33852642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30359311" y3="-2.40739938" z3="7.03866151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.57697822" y3="-2.05693545" z3="8.08520804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.5780684" y3="-0.19366831" z3="6.94963747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.56168678" y3="0.69781388" z3="6.31457279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.17126152" y3="2.83158406" z3="6.86196795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.0834062" y3="3.02393131" z3="6.84681882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.67834711" y3="3.74362065" z3="6.50323384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.38362808" y3="2.0303213" z3="6.13295064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.65114802" y3="2.46360154" z3="8.26452615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.54630619" y3="3.34509681" z3="8.92177588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.73408068" y3="2.2415226" z3="8.2302193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.9272377" y3="1.29387902" z3="8.93375496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.3336293" y3="1.1569854" z3="9.95114919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.85543586" y3="1.51516015" z3="9.06879853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.12706743" y3="-0.06175691" z3="8.26152511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.98307145" y3="-1.11709085" z3="8.97452394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.97184172" y3="-0.05038877" z3="7.53200826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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/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:-2.24,-.7839,3.3416;-2.4304,-.004,4.0995;-2.7651,-.4894,2.4147;-1.1567,-.7762,3.1318;-2.6903,-2.1613,3.8229;-2.166,-2.4062,4.7639;-2.3715,-2.926,3.0923;-4.2011,-2.3053,4.0322;-4.4165,-3.3182,4.4128;-4.7214,-2.2121,3.0613;-4.8206,-1.2828,5.0007;-5.8912,-1.5246,5.1306;-4.7521,-.2641,4.5855;-4.172,-1.322,6.357;-2.3828,-.3439,7.8707;-2.675,-.893,8.7827;-2.0577,.6601,8.1972;-1.2036,-1.0513,7.1959;-.9865,-.5541,6.2328;-1.5028,-2.0883,6.9545;.054,-1.0807,8.0622;-.2108,-1.471,9.0624;.4116,-.0446,8.2212;1.1918,-1.9276,7.485;.8577,-2.9799,7.4133;2.0337,-1.9225,8.2005;1.693,-1.4626,6.1182;1.9945,-.3996,6.1461;2.5688,-2.0515,5.7957;.9186,-1.5703,5.3385;-4.3036,-2.4074,7.0387;-4.577,-2.0569,8.0852;-3.5781,-.1937,6.9496;-3.5617,.6978,6.3146;-5.1713,2.8316,6.862;-4.0834,3.0239,6.8468;-5.6783,3.7436,6.5032;-5.3836,2.0303,6.133;-5.6511,2.4636,8.2645;-5.5463,3.3451,8.9218;-6.7341,2.2415,8.2302;-4.9272,1.2939,8.9338;-5.3336,1.157,9.9511;-3.8554,1.5152,9.0688;-5.1271,-.0618,8.2615;-4.9831,-1.1171,8.9745;-5.9718,-.0504,7.532;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263916072511</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">0.020323839553 0.002159489527 0.017134327538 0.003716292433</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">-0.158547848 0.000084042 0.000166905 0.000201546 0.000305012 0.000543352 0.000657664 0.000753780 0.001185969 0.001335196 0.001590107 0.001672868 0.003074887 0.003820848 0.004177320 0.004474546 0.004927998 0.005063965 0.006565173 0.008901806 0.009178714 0.010113744 0.013031701 0.014978624 0.016769367 0.017274498 0.020260561 0.022961777 0.026284543 0.031272433 0.032248177 0.032902893 0.033611158 0.037464182 0.040856085 0.042951122 0.044231845 0.045571791 0.046832410 0.047920967 0.050572354 0.051403116 0.052850925 0.052929019 0.053883609 0.056185674 0.057107623 0.058070625 0.060330879 0.063919312 0.067604699 0.069352754 0.072459663 0.074319224 0.076136512 0.077056227 0.078304001 0.081168486 0.084024916 0.088048742 0.091708173 0.094372903 0.100079258 0.102822995 0.105388749 0.108471399 0.112091289 0.113033300 0.113580846 0.115103052 0.118985798 0.126875024 0.132506585 0.136271662 0.138912846 0.143708986 0.150033097 0.156087100 0.164803549 0.165748942 0.166771791 0.172978812 0.173367530 0.180765464 0.197528583 0.200364300 0.207224280 0.214442155 0.223160452 0.232738817 0.247330477 0.282411286 0.287793966 0.302597728 0.336533079 0.365482253 0.394934304 0.412238711 0.465846859 0.512265116 0.528405848 0.568263023 0.605379683 0.624992368 0.646699898 0.704304005 0.753072326 0.756830083 0.763774956 0.767841064 0.777765557 0.782500693 0.787933449 0.792754887 0.795278971 0.799631124 0.806628898 0.811240852 0.838241750 0.841670201 0.842982755 0.850060413 0.861984558 0.875555234 0.879400060 0.893456749 0.903343863 0.914527593 0.916692691 0.922578760 0.928146264 0.942840103 1.046896161 1.082374167 1.285571116</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="-2.24035382" y3="-0.78389317" z3="3.34191383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.43042789" y3="-0.00383799" z3="4.09962761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.76553759" y3="-0.48977888" z3="2.41483318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.1570395" y3="-0.77650197" z3="3.13175301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.6908546" y3="-2.16085999" z3="3.82432577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.16554952" y3="-2.4055762" z3="4.76478379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.37289835" y3="-2.92577967" z3="3.0934333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.2016061" y3="-2.30465842" z3="4.03506919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.41634922" y3="-3.31829268" z3="4.41429489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.72186581" y3="-2.21127734" z3="3.06413381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.82306125" y3="-1.28244303" z3="5.00345669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.89331748" y3="-1.52585042" z3="5.13206496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.75465169" y3="-0.2647512" z3="4.58592478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.17152729" y3="-1.31482276" z3="6.35767393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.38151095" y3="-0.34217979" z3="7.86943709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.67766555" y3="-0.89158725" z3="8.78021424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.05655194" y3="0.66137479" z3="8.19723383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.20135352" y3="-1.05123522" z3="7.19750691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.9845454" y3="-0.55463581" z3="6.23414771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.50238245" y3="-2.08769435" z3="6.9560943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05568756" y3="-1.08091686" z3="8.06360147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.20914377" y3="-1.47135702" z3="9.06370641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.41322456" y3="-0.0446858" z3="8.22230442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.19280272" y3="-1.92789884" z3="7.48540409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.8580948" y3="-2.97990123" z3="7.41354348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.03514955" y3="-1.92322815" z3="8.20043034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.69319337" y3="-1.46264333" z3="6.11843651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.99452131" y3="-0.39956196" z3="6.14627958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.5689807" y3="-2.05136291" z3="5.79558814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.9186442" y3="-1.5703991" z3="5.33896073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30829892" y3="-2.40161772" z3="7.04647961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.57451844" y3="-2.05414214" z3="8.06851118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.56397477" y3="-0.19440039" z3="6.93456364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.55173367" y3="0.69956854" z3="6.30407541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.17104815" y3="2.83028023" z3="6.86227951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.08334127" y3="3.02320291" z3="6.84737527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.67824775" y3="3.74241762" z3="6.50365371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.38290068" y3="2.02913467" z3="6.13310711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.65153995" y3="2.462376" z3="8.26479776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.54623812" y3="3.34413422" z3="8.92165454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.73478595" y3="2.24192423" z3="8.23027792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.92947398" y3="1.29190809" z3="8.93590051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.33085237" y3="1.16298913" z3="9.95660151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.85585783" y3="1.50838979" z3="9.06473109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.14420175" y3="-0.06557377" z3="8.2742089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.98500876" y3="-1.12095542" z3="8.9683998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.97756677" y3="-0.05406214" z3="7.53255636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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/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:-2.2404,-.7839,3.3419;-2.4304,-.0038,4.0996;-2.7655,-.4898,2.4148;-1.157,-.7765,3.1318;-2.6909,-2.1609,3.8243;-2.1655,-2.4056,4.7648;-2.3729,-2.9258,3.0934;-4.2016,-2.3047,4.0351;-4.4163,-3.3183,4.4143;-4.7219,-2.2113,3.0641;-4.8231,-1.2824,5.0035;-5.8933,-1.5259,5.1321;-4.7547,-.2648,4.5859;-4.1715,-1.3148,6.3577;-2.3815,-.3422,7.8694;-2.6777,-.8916,8.7802;-2.0566,.6614,8.1972;-1.2014,-1.0512,7.1975;-.9845,-.5546,6.2341;-1.5024,-2.0877,6.9561;.0557,-1.0809,8.0636;-.2091,-1.4714,9.0637;.4132,-.0447,8.2223;1.1928,-1.9279,7.4854;.8581,-2.9799,7.4135;2.0351,-1.9232,8.2004;1.6932,-1.4626,6.1184;1.9945,-.3996,6.1463;2.569,-2.0514,5.7956;.9186,-1.5704,5.339;-4.3083,-2.4016,7.0465;-4.5745,-2.0541,8.0685;-3.564,-.1944,6.9346;-3.5517,.6996,6.3041;-5.171,2.8303,6.8623;-4.0833,3.0232,6.8474;-5.6782,3.7424,6.5037;-5.3829,2.0291,6.1331;-5.6515,2.4624,8.2648;-5.5462,3.3441,8.9217;-6.7348,2.2419,8.2303;-4.9295,1.2919,8.9359;-5.3309,1.163,9.9566;-3.8559,1.5084,9.0647;-5.1442,-.0656,8.2742;-4.985,-1.121,8.9684;-5.9776,-.0541,7.5326;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263789702004</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">0.006627480531 0.000728558884 0.020662481042 0.005359770092</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">-0.139307073 0.000084071 0.000143497 0.000170953 0.000248702 0.000510478 0.000657833 0.000753476 0.001184470 0.001295110 0.001570478 0.001629500 0.002748579 0.003181261 0.004113810 0.004360778 0.004869429 0.005091370 0.005776124 0.008810880 0.009034777 0.010017342 0.012994596 0.013957551 0.015815439 0.017224388 0.020097650 0.023019028 0.026271072 0.031264023 0.032250153 0.032887740 0.033599908 0.037375074 0.040856106 0.042910708 0.044234383 0.045586865 0.046832578 0.047966341 0.050565353 0.051359822 0.052801366 0.052865367 0.053882046 0.056171928 0.057104358 0.058123687 0.060272391 0.063917126 0.067608714 0.069403918 0.072467771 0.074348611 0.076138519 0.077069659 0.078303707 0.081160578 0.084023378 0.088212942 0.091737802 0.094320682 0.100073701 0.102840497 0.105435744 0.108442587 0.112082412 0.113034558 0.113598487 0.115097881 0.118607443 0.127007881 0.132510431 0.136281242 0.138960876 0.143683911 0.150176875 0.156089161 0.165085378 0.165891707 0.166936187 0.173126603 0.173676570 0.180715657 0.197646147 0.202002281 0.207395194 0.214467720 0.223069446 0.234237540 0.251171498 0.284769848 0.287811444 0.302751411 0.339504529 0.365767648 0.395445500 0.412329066 0.465866789 0.512443516 0.528464145 0.568265040 0.605381640 0.625018451 0.646730121 0.704305832 0.753092631 0.756851465 0.763776842 0.767842058 0.777765530 0.782509140 0.787936909 0.792757009 0.795282702 0.799631956 0.806629020 0.811241962 0.838242193 0.841677500 0.842983308 0.850060678 0.861985098 0.875555043 0.879403043 0.893458070 0.903348086 0.914533130 0.916692468 0.922578714 0.928154248 0.942853492 1.046904206 1.082372272 1.285573771</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="-2.24179072" y3="-0.7838471" z3="3.3420686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.43096267" y3="-0.00268468" z3="4.09874389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.76705597" y3="-0.49066697" z3="2.41474669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.15849308" y3="-0.77770058" z3="3.13147529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.69338424" y3="-2.1595778" z3="3.82688439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.16781883" y3="-2.40303634" z3="4.7675443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.37593047" y3="-2.92576644" z3="3.09706011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.20441501" y3="-2.30288153" z3="4.03721941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.41798968" y3="-3.31591327" z3="4.41889487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.7237711" y3="-2.2122686" z3="3.06568875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.82815158" y3="-1.27935808" z3="5.00263466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.89716774" y3="-1.52666722" z3="5.13433168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.76355748" y3="-0.26280389" z3="4.58173599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.16902331" y3="-1.30865314" z3="6.3530931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.37792957" y3="-0.33794358" z3="7.86399449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.68169051" y3="-0.88689925" z3="8.77266113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.05293561" y3="0.66509533" z3="8.19399258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.19539398" y3="-1.05086" z3="7.19998637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.97611182" y3="-0.55679441" z3="6.23603862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.49921463" y3="-2.08676838" z3="6.96011881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06034148" y3="-1.08126845" z3="8.06731775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.20449512" y3="-1.47231442" z3="9.06721692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.41860225" y3="-0.04530485" z3="8.22634239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.19626227" y3="-1.92866934" z3="7.48721358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.86036355" y3="-2.98026229" z3="7.41497951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.03980836" y3="-1.9252025" z3="8.20080863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.69463083" y3="-1.4629672" z3="6.11955084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.9952442" y3="-0.39965799" z3="6.14701822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.57034049" y3="-2.05113193" z3="5.79553804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.91930008" y3="-1.57115277" z3="5.34093722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30525219" y3="-2.39524044" z3="7.04434764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.58575049" y3="-2.03841431" z3="8.07164485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.54702901" y3="-0.19221305" z3="6.91458646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.53222231" y3="0.70122504" z3="6.28341293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.17096472" y3="2.82584756" z3="6.86437882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.08337406" y3="3.01918193" z3="6.8506015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.67798776" y3="3.73779164" z3="6.50499614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.38130374" y3="2.02428801" z3="6.13532815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.65343218" y3="2.45987443" z3="8.26682666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.54538215" y3="3.34146734" z3="8.92317099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.73744976" y3="2.2432432" z3="8.23194137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.93593568" y3="1.28721426" z3="8.93906626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.32853988" y3="1.16775968" z3="9.9648961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.85911646" y3="1.49371411" z3="9.05766217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.1637018" y3="-0.06694623" z3="8.2820098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.98962798" y3="-1.12521786" z3="8.96266157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.98802426" y3="-0.06031038" z3="7.53198361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-2.2418,-.7838,3.3421;-2.431,-.0027,4.0987;-2.7671,-.4907,2.4147;-1.1585,-.7777,3.1315;-2.6934,-2.1596,3.8269;-2.1678,-2.403,4.7675;-2.3759,-2.9258,3.0971;-4.2044,-2.3029,4.0372;-4.418,-3.3159,4.4189;-4.7238,-2.2123,3.0657;-4.8282,-1.2794,5.0026;-5.8972,-1.5267,5.1343;-4.7636,-.2628,4.5817;-4.169,-1.3087,6.3531;-2.3779,-.3379,7.864;-2.6817,-.8869,8.7727;-2.0529,.6651,8.194;-1.1954,-1.0509,7.2;-.9761,-.5568,6.236;-1.4992,-2.0868,6.9601;.0603,-1.0813,8.0673;-.2045,-1.4723,9.0672;.4186,-.0453,8.2263;1.1963,-1.9287,7.4872;.8604,-2.9803,7.415;2.0398,-1.9252,8.2008;1.6946,-1.463,6.1196;1.9952,-.3997,6.147;2.5703,-2.0511,5.7955;.9193,-1.5712,5.3409;-4.3053,-2.3952,7.0443;-4.5858,-2.0384,8.0716;-3.547,-.1922,6.9146;-3.5322,.7012,6.2834;-5.171,2.8258,6.8644;-4.0834,3.0192,6.8506;-5.678,3.7378,6.505;-5.3813,2.0243,6.1353;-5.6534,2.4599,8.2668;-5.5454,3.3415,8.9232;-6.7374,2.2432,8.2319;-4.9359,1.2872,8.9391;-5.3285,1.1678,9.9649;-3.8591,1.4937,9.0577;-5.1637,-.0669,8.282;-4.9896,-1.1252,8.9627;-5.988,-.0603,7.532;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263924655001</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">0.001315515087 0.000337283465 0.018676220334 0.007730606458</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">-0.141037088 0.000083657 0.000161338 0.000192321 0.000261394 0.000553677 0.000661342 0.000752373 0.001186095 0.001329841 0.001575933 0.001669679 0.003069981 0.003877788 0.004155531 0.004461390 0.005020126 0.005088289 0.006795517 0.008925780 0.009311001 0.010256144 0.013030263 0.015340290 0.017182947 0.018432799 0.020988603 0.023158628 0.026270850 0.031309473 0.032250174 0.032918106 0.033637170 0.037763895 0.040860038 0.042919140 0.044241837 0.045720283 0.046832582 0.048265405 0.050581866 0.051505616 0.052849408 0.052915292 0.053904465 0.056202803 0.057130095 0.058192861 0.060359475 0.064015973 0.067614501 0.069433451 0.072472346 0.074344993 0.076146683 0.077087016 0.078309381 0.081174730 0.084037413 0.088313025 0.091775044 0.094508762 0.100167394 0.102840334 0.105501420 0.108757536 0.112103162 0.113041492 0.113623547 0.115444663 0.119164127 0.127207635 0.132523415 0.136281740 0.139042465 0.143876156 0.150231778 0.156117044 0.165092115 0.165894569 0.166936008 0.173158357 0.173679866 0.180718437 0.197691713 0.202364839 0.207530243 0.214483486 0.223248023 0.234461060 0.251829745 0.285968669 0.288254399 0.302860830 0.340438405 0.365928862 0.395610495 0.412431126 0.465871436 0.512573207 0.528466521 0.568264626 0.605386080 0.625036305 0.646773121 0.704308822 0.753092558 0.756853544 0.763777949 0.767843204 0.777765541 0.782512988 0.787950558 0.792757240 0.795287435 0.799632226 0.806629339 0.811245933 0.838242512 0.841710370 0.842986860 0.850062821 0.861985065 0.875576373 0.879405466 0.893477715 0.903374352 0.914540781 0.916724848 0.922586137 0.928161790 0.942904781 1.046952261 1.082372853 1.285572790</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="-2.25091579" y3="-0.78744465" z3="3.33443556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.43907589" y3="-0.00194359" z3="4.08694616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.77560914" y3="-0.49834828" z3="2.40551561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.167557" y3="-0.78407136" z3="3.12419154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.70464517" y3="-2.15996033" z3="3.82645899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.18179687" y3="-2.39748806" z3="4.77027169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.38605887" y3="-2.93122301" z3="3.10262789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.21601469" y3="-2.30033487" z3="4.035262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.43117851" y3="-3.31076942" z3="4.42279402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.73542475" y3="-2.21353809" z3="3.06340225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.83449837" y3="-1.27233453" z3="4.99847987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.90271761" y3="-1.51884573" z3="5.13868883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.77334965" y3="-0.25695495" z3="4.57380844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.16658452" y3="-1.30222527" z3="6.34531505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.37068034" y3="-0.32785331" z3="7.85301351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.67797106" y3="-0.86918596" z3="8.76486614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.04408685" y3="0.67733596" z3="8.17531636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18626458" y3="-1.04914916" z3="7.19980702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.95866751" y3="-0.56175826" z3="6.23430767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.49192627" y3="-2.08553966" z3="6.96464383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06619953" y3="-1.08020732" z3="8.07330087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.20210182" y3="-1.47089802" z3="9.07248034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.42584786" y3="-0.04489097" z3="8.23381008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.20397102" y3="-1.92890682" z3="7.49753675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.86875014" y3="-2.98078834" z3="7.42654371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.04613" y3="-1.92413089" z3="8.21287919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.70559406" y3="-1.46586944" z3="6.1300739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.0042268" y3="-0.40193494" z3="6.15557157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.58319602" y3="-2.05326587" z3="5.80976772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.93267074" y3="-1.57749762" z3="5.3496137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30115359" y3="-2.38711751" z3="7.03758294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.5909499" y3="-2.02845672" z3="8.06478554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.54068504" y3="-0.18547536" z3="6.90372748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.52139736" y3="0.70398095" z3="6.26645514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.17478807" y3="2.81934506" z3="6.8712511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.08679004" y3="3.01014747" z3="6.85715357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.68059907" y3="3.73083992" z3="6.50954435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.38614758" y3="2.01557561" z3="6.14493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.65618638" y3="2.45670058" z3="8.27457384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.54233211" y3="3.33692463" z3="8.93169348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.74118885" y3="2.24420612" z3="8.24270791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.94011354" y3="1.28040365" z3="8.94047086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.33248951" y3="1.15255053" z3="9.9649186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.86332715" y3="1.483721" z3="9.06043563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.16316953" y3="-0.06677636" z3="8.27196789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.98895287" y3="-1.12766861" z3="8.94994656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.98667436" y3="-0.0595409" z3="7.52147664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-2.2509,-.7874,3.3344;-2.4391,-.0019,4.0869;-2.7756,-.4983,2.4055;-1.1676,-.7841,3.1242;-2.7046,-2.16,3.8265;-2.1818,-2.3975,4.7703;-2.3861,-2.9312,3.1026;-4.216,-2.3003,4.0353;-4.4312,-3.3108,4.4228;-4.7354,-2.2135,3.0634;-4.8345,-1.2723,4.9985;-5.9027,-1.5188,5.1387;-4.7733,-.257,4.5738;-4.1666,-1.3022,6.3453;-2.3707,-.3279,7.853;-2.678,-.8692,8.7649;-2.0441,.6773,8.1753;-1.1863,-1.0491,7.1998;-.9587,-.5618,6.2343;-1.4919,-2.0855,6.9646;.0662,-1.0802,8.0733;-.2021,-1.4709,9.0725;.4258,-.0449,8.2338;1.204,-1.9289,7.4975;.8688,-2.9808,7.4265;2.0461,-1.9241,8.2129;1.7056,-1.4659,6.1301;2.0042,-.4019,6.1556;2.5832,-2.0533,5.8098;.9327,-1.5775,5.3496;-4.3012,-2.3871,7.0376;-4.5909,-2.0285,8.0648;-3.5407,-.1855,6.9037;-3.5214,.704,6.2665;-5.1748,2.8193,6.8713;-4.0868,3.0101,6.8572;-5.6806,3.7308,6.5095;-5.3861,2.0156,6.1449;-5.6562,2.4567,8.2746;-5.5423,3.3369,8.9317;-6.7412,2.2442,8.2427;-4.9401,1.2804,8.9405;-5.3325,1.1526,9.9649;-3.8633,1.4837,9.0604;-5.1632,-.0668,8.272;-4.989,-1.1277,8.9499;-5.9867,-.0595,7.5215;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263996381644</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">0.000879004832 0.000162642923 0.025760836143 0.008423706838</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">-0.141057992 0.000048677 0.000088235 0.000173411 0.000234258 0.000533915 0.000668087 0.000754519 0.001189213 0.001333374 0.001590605 0.001676486 0.003094111 0.003971067 0.004208241 0.004526156 0.005029613 0.005087082 0.007033201 0.008919903 0.009328288 0.010290197 0.013039786 0.015341687 0.017183227 0.018431187 0.020985977 0.023160628 0.026272887 0.031310224 0.032250773 0.032918647 0.033638013 0.037767786 0.040860087 0.042919042 0.044241422 0.045725123 0.046832584 0.048275872 0.050581750 0.051519842 0.052849522 0.052915386 0.053907057 0.056205809 0.057132427 0.058201091 0.060361248 0.064041527 0.067620849 0.069457510 0.072472358 0.074346851 0.076146700 0.077087058 0.078310107 0.081175124 0.084042807 0.088312526 0.091776278 0.094514921 0.100170355 0.102840397 0.105505826 0.108779119 0.112103876 0.113042239 0.113623948 0.115465581 0.119189155 0.127248694 0.132525225 0.136281998 0.139057037 0.143894987 0.150244116 0.156119590 0.165092948 0.165895696 0.166936475 0.173161278 0.173679798 0.180732358 0.197692169 0.202421766 0.207539159 0.214484626 0.223253548 0.234487819 0.251999775 0.286073130 0.288265726 0.302880809 0.340716593 0.365986212 0.395611977 0.412485124 0.465871666 0.512592228 0.528466443 0.568269433 0.605386046 0.625072091 0.646779585 0.704309250 0.753092683 0.756853546 0.763786909 0.767858287 0.777765889 0.782514414 0.787961499 0.792757406 0.795287471 0.799633893 0.806629707 0.811246827 0.838242757 0.841716485 0.842986918 0.850082821 0.861986948 0.875576540 0.879406193 0.893485478 0.903386233 0.914552804 0.916732348 0.922586360 0.928165106 0.942920513 1.047000970 1.082384160 1.285599489</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="-2.26125479" y3="-0.79443593" z3="3.31666962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.44562138" y3="-0.00440946" z3="4.06539924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.78750374" y3="-0.50903918" z3="2.38747644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.17842116" y3="-0.79491571" z3="3.10371494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.71757892" y3="-2.1631242" z3="3.81696878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.19280956" y3="-2.39761347" z3="4.76053694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.40369522" y3="-2.93900695" z3="3.09601686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.22873968" y3="-2.29703773" z3="4.03134149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.44687125" y3="-3.3061548" z3="4.4205311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.75157546" y3="-2.20849267" z3="3.06150413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.83784038" y3="-1.26564656" z3="4.99681127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.16174897" y3="-1.29848906" z3="6.33965764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06741247" y3="-1.07580784" z3="8.07717295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.20824577" y3="-1.92764336" z3="7.51234337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.87249275" y3="-2.97941261" z3="7.44225843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.04493603" y3="-1.92140275" z3="8.23415154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.02080295" y3="-0.40581355" z3="6.17203929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.28969515" y3="-2.38599059" z3="7.02848832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.58349662" y3="-2.02890156" z3="8.05992857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.53571957" y3="-0.18182931" z3="6.89689212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.52203897" y3="0.70962777" z3="6.26234865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.09307398" y3="3.01097256" z3="6.85900009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.39335804" y3="2.01557919" z3="6.14976462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.6565553" y3="2.45271313" z3="8.28096916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.54076872" y3="3.33147851" z3="8.93967004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.74147538" y3="2.23953435" z3="8.25288156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.93714787" y3="1.27549997" z3="8.9416073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.32762845" y3="1.14373047" z3="9.9667756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.15994561" y3="-0.07030124" z3="8.26932663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.98219179" y3="-1.13264679" z3="8.94442043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.98353437" y3="-0.06272712" z3="7.51903564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-2.2613,-.7944,3.3167;-2.4456,-.0044,4.0654;-2.7875,-.509,2.3875;-1.1784,-.7949,3.1037;-2.7176,-2.1631,3.817;-2.1928,-2.3976,4.7605;-2.4037,-2.939,3.096;-4.2287,-2.297,4.0313;-4.4469,-3.3062,4.4205;-4.7516,-2.2085,3.0615;-4.8378,-1.2656,4.9968;-5.9064,-1.5074,5.1432;-4.7748,-.2508,4.5714;-4.1617,-1.2985,6.3397;-2.3657,-.3218,7.8462;-2.673,-.8598,8.7601;-2.0386,.6844,8.1649;-1.1808,-1.046,7.1973;-.9492,-.5608,6.2317;-1.4869,-2.0825,6.9632;.0674,-1.0758,8.0772;-.2073,-1.4625,9.0762;.4271,-.0403,8.2362;1.2082,-1.9276,7.5123;.8725,-2.9794,7.4423;2.0449,-1.9214,8.2342;1.7209,-1.4694,6.1474;2.0208,-.4058,6.172;2.6001,-2.0589,5.8355;.9536,-1.5823,5.3614;-4.2897,-2.386,7.0285;-4.5835,-2.0289,8.0599;-3.5357,-.1818,6.8969;-3.522,.7096,6.2623;-5.1807,2.8185,6.8766;-4.0931,3.011,6.859;-5.6892,3.7298,6.5182;-5.3934,2.0156,6.1498;-5.6566,2.4527,8.281;-5.5408,3.3315,8.9397;-6.7415,2.2395,8.2529;-4.9371,1.2755,8.9416;-5.3276,1.1437,9.9668;-3.8603,1.4806,9.0601;-5.1599,-.0703,8.2693;-4.9822,-1.1326,8.9444;-5.9835,-.0627,7.519;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264023557164</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">0.000556781563 0.000105325808 0.024438456792 0.008422414114</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">-0.141055471 0.000084913 0.000171684 0.000202536 0.000265124 0.000550359 0.000667484 0.000759188 0.001189389 0.001334274 0.001588897 0.001677340 0.003094924 0.003968666 0.004208324 0.004524352 0.005030448 0.005087620 0.007033416 0.008923779 0.009328219 0.010292726 0.013044221 0.015341817 0.017183174 0.018431351 0.020985854 0.023161293 0.026272836 0.031310321 0.032250991 0.032918665 0.033638273 0.037770929 0.040860385 0.042919123 0.044241285 0.045725264 0.046832661 0.048278373 0.050581794 0.051521885 0.052849466 0.052915423 0.053907270 0.056205699 0.057132411 0.058203646 0.060361191 0.064048068 0.067622185 0.069465669 0.072472496 0.074347652 0.076146703 0.077086932 0.078310091 0.081175124 0.084046042 0.088312744 0.091776292 0.094515626 0.100170310 0.102840637 0.105506728 0.108779197 0.112103887 0.113042393 0.113623939 0.115467659 0.119189116 0.127251121 0.132526276 0.136282099 0.139059979 0.143895294 0.150246215 0.156121287 0.165093152 0.165897471 0.166939996 0.173162141 0.173680130 0.180740357 0.197692146 0.202439734 0.207539709 0.214487450 0.223259081 0.234496535 0.252057143 0.286088391 0.288269882 0.302891359 0.340811699 0.365996051 0.395611992 0.412503435 0.465871588 0.512599838 0.528466477 0.568269959 0.605386074 0.625083953 0.646782888 0.704310462 0.753092709 0.756853560 0.763793100 0.767864568 0.777765943 0.782514568 0.787966860 0.792757560 0.795287598 0.799633880 0.806630045 0.811246821 0.838243123 0.841718423 0.842987525 0.850093990 0.861987478 0.875577330 0.879407586 0.893487370 0.903386642 0.914558520 0.916732404 0.922586919 0.928165908 0.942920843 1.047078498 1.082392762 1.285599336</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="-2.27219847" y3="-0.80069055" z3="3.29807817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.45070354" y3="-0.00730044" z3="4.04471418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.80277269" y3="-0.51758188" z3="2.37064189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.19052728" y3="-0.80456022" z3="3.07927648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.72926045" y3="-2.16635436" z3="3.80578671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.20055424" y3="-2.39857474" z3="4.74779407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.42087236" y3="-2.94569599" z3="3.08622521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23965751" y3="-2.29550428" z3="4.02798818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.45881127" y3="-3.30311315" z3="4.42047865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.76730886" y3="-2.20725152" z3="3.06066494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.83993373" y3="-1.26055707" z3="4.99489557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.9085448" y3="-1.49849464" z3="5.147514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.77620569" y3="-0.24640482" z3="4.56773347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.15723412" y3="-1.29409751" z3="6.3345022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.36042751" y3="-0.31454907" z3="7.83925008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.66796654" y3="-0.84957613" z3="8.75488956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.03292189" y3="0.69248739" z3="8.15488801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17472375" y3="-1.04180788" z3="7.19496768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.93797522" y3="-0.55842134" z3="6.2295825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.48167673" y3="-2.07813267" z3="6.96137013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06894014" y3="-1.0722393" z3="8.08156752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.21258611" y3="-1.45521493" z3="9.08017619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.4302981" y3="-0.03713376" z3="8.23976696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.21116092" y3="-1.92856464" z3="7.52655111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.8724382" y3="-2.97931203" z3="7.45540034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.0423616" y3="-1.92412418" z3="8.25476139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.73577838" y3="-1.47369535" z3="6.16501918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.04086437" y3="-0.41161949" z3="6.19125315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.61436149" y3="-2.06773687" z3="5.85980647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.97346758" y3="-1.58318091" z3="5.37386664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.28042873" y3="-2.38262411" z3="7.02261292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.57378" y3="-2.02751755" z3="8.05500734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.53144654" y3="-0.17648997" z3="6.89090644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.52146359" y3="0.7157421" z3="6.25728986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.18768007" y3="2.81874645" z3="6.88251263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.10067521" y3="3.01459356" z3="6.8629415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.69984496" y3="3.72916651" z3="6.52707586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.39935914" y3="2.01654954" z3="6.15452913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.65923682" y3="2.44857339" z3="8.28716238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.54415634" y3="3.32607137" z3="8.94762975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.74364187" y3="2.23249645" z3="8.26127656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.93493428" y3="1.2717524" z3="8.94298438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.32260439" y3="1.1357651" z3="9.96852112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.85848515" y3="1.47955221" z3="9.05968973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.15459398" y3="-0.07235476" z3="8.26740663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.97264464" y3="-1.1357563" z3="8.93986946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.97931636" y3="-0.06592678" z3="7.51852549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-2.2722,-.8007,3.2981;-2.4507,-.0073,4.0447;-2.8028,-.5176,2.3706;-1.1905,-.8046,3.0793;-2.7293,-2.1664,3.8058;-2.2006,-2.3986,4.7478;-2.4209,-2.9457,3.0862;-4.2397,-2.2955,4.028;-4.4588,-3.3031,4.4205;-4.7673,-2.2073,3.0607;-4.8399,-1.2606,4.9949;-5.9085,-1.4985,5.1475;-4.7762,-.2464,4.5677;-4.1572,-1.2941,6.3345;-2.3604,-.3145,7.8393;-2.668,-.8496,8.7549;-2.0329,.6925,8.1549;-1.1747,-1.0418,7.195;-.938,-.5584,6.2296;-1.4817,-2.0781,6.9614;.0689,-1.0722,8.0816;-.2126,-1.4552,9.0802;.4303,-.0371,8.2398;1.2112,-1.9286,7.5266;.8724,-2.9793,7.4554;2.0424,-1.9241,8.2548;1.7358,-1.4737,6.165;2.0409,-.4116,6.1913;2.6144,-2.0677,5.8598;.9735,-1.5832,5.3739;-4.2804,-2.3826,7.0226;-4.5738,-2.0275,8.055;-3.5314,-.1765,6.8909;-3.5215,.7157,6.2573;-5.1877,2.8187,6.8825;-4.1007,3.0146,6.8629;-5.6998,3.7292,6.5271;-5.3994,2.0165,6.1545;-5.6592,2.4486,8.2872;-5.5442,3.3261,8.9476;-6.7436,2.2325,8.2613;-4.9349,1.2718,8.943;-5.3226,1.1358,9.9685;-3.8585,1.4796,9.0597;-5.1546,-.0724,8.2674;-4.9726,-1.1358,8.9399;-5.9793,-.0659,7.5185;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264040627641</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">0.000260408209 0.000051192376 0.026104951136 0.008414217451</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001728056126 0.001152037417</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.141055899 0.000082566 0.000166486 0.000209325 0.000261269 0.000545409 0.000667213 0.000758601 0.001189528 0.001334568 0.001588095 0.001677508 0.003095011 0.003969600 0.004208512 0.004524671 0.005030632 0.005088033 0.007034521 0.008923490 0.009328925 0.010293721 0.013043660 0.015341845 0.017183142 0.018432093 0.020985876 0.023161232 0.026272748 0.031310337 0.032251095 0.032918718 0.033638222 0.037771197 0.040860493 0.042919110 0.044241136 0.045725279 0.046832626 0.048279013 0.050581754 0.051522151 0.052849415 0.052915379 0.053907163 0.056205490 0.057132532 0.058203314 0.060360949 0.064047946 0.067622524 0.069466568 0.072472443 0.074347743 0.076146712 0.077086730 0.078309981 0.081175266 0.084046745 0.088312564 0.091776315 0.094516043 0.100170356 0.102840647 0.105506994 0.108779277 0.112103797 0.113042560 0.113623930 0.115467622 0.119189230 0.127251238 0.132526298 0.136282254 0.139059881 0.143895270 0.150246094 0.156121072 0.165093086 0.165897712 0.166940010 0.173162061 0.173680324 0.180740130 0.197692211 0.202442883 0.207539651 0.214486779 0.223258695 0.234495700 0.252067143 0.286090111 0.288270582 0.302891301 0.340816823 0.365996066 0.395612126 0.412504302 0.465871783 0.512600135 0.528466458 0.568270080 0.605386100 0.625083906 0.646782911 0.704310511 0.753092710 0.756853561 0.763793217 0.767864682 0.777765930 0.782514564 0.787966928 0.792757626 0.795287630 0.799633889 0.806630069 0.811246814 0.838243098 0.841718478 0.842987540 0.850094500 0.861987508 0.875577363 0.879407640 0.893487400 0.903386630 0.914558614 0.916732425 0.922587016 0.928166439 0.942921244 1.047083999 1.082395654 1.285600168</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="-2.28495222" y3="-0.80262778" z3="3.28023091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.45716506" y3="-0.00785951" z3="4.02688842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.82234153" y3="-0.52078803" z3="2.35628448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.20498029" y3="-0.80783468" z3="3.05317153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.73947384" y3="-2.16692954" z3="3.79377508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.20528602" y3="-2.39736078" z3="4.73322353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.43595828" y3="-2.94807812" z3="3.07413933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.24859575" y3="-2.29428794" z3="4.02522233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.46655613" y3="-3.30093321" z3="4.42075215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.7819797" y3="-2.20693407" z3="3.06094784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.84137487" y3="-1.25711122" z3="4.99406888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.90963186" y3="-1.49271087" z3="5.15291169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.77821559" y3="-0.24352166" z3="4.56556694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.15172941" y3="-1.29080598" z3="6.33024398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35505311" y3="-0.30699194" z3="7.83291465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.66207076" y3="-0.83777743" z3="8.75127394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.02674596" y3="0.70128233" z3="8.14380033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.16938738" y3="-1.03830179" z3="7.19308434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.92750114" y3="-0.55706173" z3="6.22786563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.47795496" y3="-2.07429714" z3="6.96023694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.0699014" y3="-1.06995189" z3="8.08596786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.21850804" y3="-1.44890792" z3="9.08415801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.43352517" y3="-0.0354724" z3="8.24313459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.21280243" y3="-1.93153392" z3="7.5408018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.87030597" y3="-2.980969" z3="7.46822978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.03819446" y3="-1.92965784" z3="8.27563932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.75024196" y3="-1.48025524" z3="6.1831182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.06122454" y3="-0.41991307" z3="6.21135611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.62778394" y3="-2.07942464" z3="5.88486738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.9932667" y3="-1.58570447" z3="5.38626746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.268896" y3="-2.38049041" z3="7.0172767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.56246935" y3="-2.02650248" z3="8.05185762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.52738308" y3="-0.17200109" z3="6.88569295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.52221862" y3="0.72113304" z3="6.25323492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.19654084" y3="2.81836536" z3="6.88608409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.11042229" y3="3.01882079" z3="6.86327683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.71368591" y3="3.72704968" z3="6.53337307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.40716344" y3="2.01612882" z3="6.15782115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.6620225" y3="2.44452119" z3="8.2917976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.54800158" y3="3.3215009" z3="8.9531639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.74571425" y3="2.22434832" z3="8.26931446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.93100627" y3="1.26945652" z3="8.94332608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.31446371" y3="1.13042372" z3="9.97005436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.85489017" y3="1.48118125" z3="9.05648653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.14824358" y3="-0.07433695" z3="8.26623539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.96164962" y3="-1.13803804" z3="8.93712371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.97449751" y3="-0.06950184" z3="7.51908907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-2.285,-.8026,3.2802;-2.4572,-.0079,4.0269;-2.8223,-.5208,2.3563;-1.205,-.8078,3.0532;-2.7395,-2.1669,3.7938;-2.2053,-2.3974,4.7332;-2.436,-2.9481,3.0741;-4.2486,-2.2943,4.0252;-4.4666,-3.3009,4.4208;-4.782,-2.2069,3.0609;-4.8414,-1.2571,4.9941;-5.9096,-1.4927,5.1529;-4.7782,-.2435,4.5656;-4.1517,-1.2908,6.3302;-2.3551,-.307,7.8329;-2.6621,-.8378,8.7513;-2.0267,.7013,8.1438;-1.1694,-1.0383,7.1931;-.9275,-.5571,6.2279;-1.478,-2.0743,6.9602;.0699,-1.07,8.086;-.2185,-1.4489,9.0842;.4335,-.0355,8.2431;1.2128,-1.9315,7.5408;.8703,-2.981,7.4682;2.0382,-1.9297,8.2756;1.7502,-1.4803,6.1831;2.0612,-.4199,6.2114;2.6278,-2.0794,5.8849;.9933,-1.5857,5.3863;-4.2689,-2.3805,7.0173;-4.5625,-2.0265,8.0519;-3.5274,-.172,6.8857;-3.5222,.7211,6.2532;-5.1965,2.8184,6.8861;-4.1104,3.0188,6.8633;-5.7137,3.727,6.5334;-5.4072,2.0161,6.1578;-5.662,2.4445,8.2918;-5.548,3.3215,8.9532;-6.7457,2.2243,8.2693;-4.931,1.2695,8.9433;-5.3145,1.1304,9.9701;-3.8549,1.4812,9.0565;-5.1482,-.0743,8.2662;-4.9616,-1.138,8.9371;-5.9745,-.0695,7.5191;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264048559990</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">0.000132807221 0.000034901893 0.013775736875 0.004538180436</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003388369966 0.002258913311</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.141055820 0.000084887 0.000167550 0.000207447 0.000278486 0.000545856 0.000667278 0.000758947 0.001189315 0.001335155 0.001588029 0.001677571 0.003095310 0.003969716 0.004208509 0.004524663 0.005030739 0.005088379 0.007034653 0.008923470 0.009329316 0.010294042 0.013043556 0.015341837 0.017183023 0.018432279 0.020985830 0.023161200 0.026272622 0.031310321 0.032251061 0.032918700 0.033638191 0.037771506 0.040860457 0.042919041 0.044241002 0.045725251 0.046832580 0.048279043 0.050581737 0.051522136 0.052849087 0.052915280 0.053907056 0.056205137 0.057132367 0.058203155 0.060360763 0.064047927 0.067622208 0.069466965 0.072472355 0.074347904 0.076146819 0.077086473 0.078309749 0.081175153 0.084046708 0.088312458 0.091776331 0.094516009 0.100170345 0.102840657 0.105506978 0.108779292 0.112103672 0.113042530 0.113623966 0.115467771 0.119189354 0.127251217 0.132526299 0.136282186 0.139059785 0.143895121 0.150246046 0.156120927 0.165093051 0.165897725 0.166940109 0.173162417 0.173680279 0.180740157 0.197692229 0.202443375 0.207539376 0.214486174 0.223260524 0.234497709 0.252067038 0.286089900 0.288270875 0.302892631 0.340819650 0.365997219 0.395612118 0.412504292 0.465871707 0.512600752 0.528466440 0.568270558 0.605386145 0.625085032 0.646782816 0.704310619 0.753092694 0.756853646 0.763793775 0.767864729 0.777765922 0.782514514 0.787967143 0.792758099 0.795287656 0.799633892 0.806630129 0.811247254 0.838243051 0.841718517 0.842987544 0.850094639 0.861988032 0.875578444 0.879407773 0.893487731 0.903386400 0.914558515 0.916732461 0.922586895 0.928167833 0.942921319 1.047086566 1.082396146 1.285601339</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="-2.2919097" y3="-0.79939446" z3="3.27252921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.46031091" y3="-0.00493602" z3="4.02040835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.83461518" y3="-0.51762693" z3="2.35165451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.21323582" y3="-0.80399403" z3="3.03939579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.74282833" y3="-2.16406444" z3="3.7883502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.20503369" y3="-2.39335589" z3="4.72605647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.44092599" y3="-2.94519324" z3="3.06803374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.25095638" y3="-2.29316296" z3="4.02503235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.46636825" y3="-3.29978997" z3="4.42200042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.78767226" y3="-2.20708507" z3="3.06250635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.84168813" y3="-1.25613108" z3="4.99510728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.90934768" y3="-1.49232297" z3="5.15687218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.78035048" y3="-0.24259859" z3="4.56619139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.14869389" y3="-1.28918193" z3="6.32955771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35140385" y3="-0.30300193" z3="7.83013979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.65812594" y3="-0.83159635" z3="8.74984961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.02239656" y3="0.70575649" z3="8.13862708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.16619081" y3="-1.0366629" z3="7.19219712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.92146577" y3="-0.55612012" z3="6.22735415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.47636922" y3="-2.07209734" z3="6.95905132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.07099175" y3="-1.07047001" z3="8.08802338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.22104699" y3="-1.44739953" z3="9.08589644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.43697789" y3="-0.03677598" z3="8.2449275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.2130255" y3="-1.93583249" z3="7.54726967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.86744857" y3="-2.98420572" z3="7.47390014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.035712" y3="-1.93628077" z3="8.28506913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.7568469" y3="-1.48679496" z3="6.19150433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.07193437" y3="-0.42770403" z3="6.22082594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.63298768" y3="-2.08944567" z3="5.89630425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.00221477" y3="-1.5893013" z3="5.39212065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.2631242" y3="-2.37889788" z3="7.01687757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.55595058" y3="-2.02509676" z3="8.05214536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.52454174" y3="-0.16951132" z3="6.88375811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.52177367" y3="0.72377973" z3="6.25154065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.20427975" y3="2.81659811" z3="6.88530293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.11895182" y3="3.0209908" z3="6.85977714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.72556951" y3="3.72303135" z3="6.53290989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.41367016" y3="2.0128749" z3="6.15830502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.66507584" y3="2.44244263" z3="8.29245713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.55188382" y3="3.32017179" z3="8.95295355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.74817259" y3="2.21905579" z3="8.27292303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.92894873" y3="1.26986277" z3="8.94266113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.30920222" y3="1.13006684" z3="9.97044566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.85315092" y3="1.48474668" z3="9.0527685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.14425698" y3="-0.07451299" z3="8.26631351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.95474285" y3="-1.13771319" z3="8.93727852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.97139224" y3="-0.07178177" z3="7.52017772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-2.2919,-.7994,3.2725;-2.4603,-.0049,4.0204;-2.8346,-.5176,2.3517;-1.2132,-.804,3.0394;-2.7428,-2.1641,3.7884;-2.205,-2.3934,4.7261;-2.4409,-2.9452,3.068;-4.251,-2.2932,4.025;-4.4664,-3.2998,4.422;-4.7877,-2.2071,3.0625;-4.8417,-1.2561,4.9951;-5.9093,-1.4923,5.1569;-4.7804,-.2426,4.5662;-4.1487,-1.2892,6.3296;-2.3514,-.303,7.8301;-2.6581,-.8316,8.7498;-2.0224,.7058,8.1386;-1.1662,-1.0367,7.1922;-.9215,-.5561,6.2274;-1.4764,-2.0721,6.9591;.071,-1.0705,8.088;-.221,-1.4474,9.0859;.437,-.0368,8.2449;1.213,-1.9358,7.5473;.8674,-2.9842,7.4739;2.0357,-1.9363,8.2851;1.7568,-1.4868,6.1915;2.0719,-.4277,6.2208;2.633,-2.0894,5.8963;1.0022,-1.5893,5.3921;-4.2631,-2.3789,7.0169;-4.556,-2.0251,8.0521;-3.5245,-.1695,6.8838;-3.5218,.7238,6.2515;-5.2043,2.8166,6.8853;-4.119,3.021,6.8598;-5.7256,3.723,6.5329;-5.4137,2.0129,6.1583;-5.6651,2.4424,8.2925;-5.5519,3.3202,8.953;-6.7482,2.2191,8.2729;-4.9289,1.2699,8.9427;-5.3092,1.1301,9.9704;-3.8532,1.4847,9.0528;-5.1443,-.0745,8.2663;-4.9547,-1.1377,8.9373;-5.9714,-.0718,7.5202;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.264049552068</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">-951.05352595 24.65074053 31.50386535 40.86114419 46.75239287 69.06869955 79.02519361 87.34392803 114.45563602 117.53990550 124.82638161 145.28659842 161.32930839 178.89144937 192.21998557 224.02063611 252.41397325 257.68315365 279.09749968 296.46523940 311.33252230 321.42084768 345.26650209 362.94346317 397.33627917 436.36096293 445.09319814 474.10628869 503.16661927 522.92056141 591.68827345 625.61326488 675.18788005 753.85620489 758.17909040 775.54824234 779.68621795 815.35301023 840.82387454 846.81524528 861.60201896 890.95688776 897.77978486 912.44195082 930.28195391 941.44032807 981.89464996 987.61437023 1003.30720674 1007.32950704 1018.72734926 1042.86507948 1064.62051314 1084.04220324 1104.93366064 1115.91077804 1119.40508949 1122.47503181 1130.79373795 1142.31327373 1146.39283760 1161.14580055 1168.21467263 1195.57849860 1219.19813627 1231.85945943 1265.91662888 1269.76718287 1271.53846240 1285.17228506 1309.37029468 1317.15641477 1326.83871926 1337.30883333 1349.38769750 1366.30215201 1374.95745555 1384.80712791 1395.14016194 1396.77834952 1399.48224701 1405.73152428 1409.05513445 1429.91533289 1431.83720447 1432.57508389 1436.02470542 1463.03720838 1471.88271958 1481.03653158 1483.24178652 1486.80437504 1487.00943711 1488.87153903 1491.41883022 1496.66218063 1497.42611030 1498.48131141 1502.95859370 1503.79477171 1503.94063314 1509.11140184 1539.17927000 1635.32185572 1685.07425289 1844.77259772 2961.46697485 3019.15800726 3027.82162541 3028.51451438 3032.20965110 3032.90440494 3036.40384691 3038.41934238 3042.50159144 3044.72291701 3048.49763598 3052.69688932 3059.26202004 3070.08949927 3082.16250209 3088.99792772 3091.49672483 3095.50324654 3105.22343775 3109.99161864 3118.17088886 3119.12362756 3119.52257140 3121.34440000 3123.86300172 3125.62867161 3128.22100468 3129.19587578 3200.15193481</array>
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                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-1.6835,2.6724,-1.6353;-.9984,1.8583,-1.93;-1.3431,3.5982,-2.1342;-2.6802,2.4207,-2.0366;-1.7352,2.8445,-.1189;-2.0445,1.8901,.3443;-2.5225,3.575,.1395;-.4233,3.3146,.5176;-.5583,3.3784,1.6108;-.1825,4.3341,.1648;.7897,2.4126,.2338;1.6553,2.7952,.8049;1.0521,2.4385,-.8365;.5367,.9937,.6638;-.192,-1.3458,-.0069;.0962,-1.8381,.9386;.0359,-2.0599,-.8188;-1.7,-1.0705,.0012;-1.9673,-.4988,-.9063;-1.9353,-.4203,.8641;-2.5417,-2.3429,.0842;-2.1807,-2.9551,.9315;-2.376,-2.9508,-.8268;-4.0422,-2.0915,.2598;-4.2093,-1.5589,1.2149;-4.5543,-3.0657,.3596;-4.6867,-1.3018,-.8789;-4.5006,-1.7874,-1.8543;-5.7795,-1.2301,-.7429;-4.2939,-.2716,-.9377;.3575,.7933,1.929;1.0401,-.0772,2.172;.6231,-.0881,-.2151;.8301,.1731,-1.2575;3.3447,-.3119,-2.2842;2.4871,-.8083,-2.7725;4.0855,-.074,-3.0666;2.9878,.6455,-1.8668;3.9631,-1.2035,-1.2095;4.4167,-2.0868,-1.6926;4.7986,-.6637,-.7258;3.0038,-1.703,-.128;3.55,-2.3773,.5557;2.1954,-2.3144,-.562;2.4357,-.6186,.7734;2.0007,-.9407,1.9238;2.9502,.3639,.6691;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.68347389" y3="2.67236083" z3="-1.63527949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.99844794" y3="1.85827692" z3="-1.92998821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.34307692" y3="3.59816564" z3="-2.13422614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.68022196" y3="2.42071817" z3="-2.03662588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.73518611" y3="2.84451971" z3="-0.11889887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.04448441" y3="1.89013009" z3="0.34431351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.52245032" y3="3.57500611" z3="0.13949561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.42331086" y3="3.31457046" z3="0.51763136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.5582683" y3="3.3783852" z3="1.61079102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.18254388" y3="4.33411707" z3="0.16480619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="0.78966803" y3="2.41260061" z3="0.23377034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="1.65525068" y3="2.79523003" z3="0.80492076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="1.0520613" y3="2.43846866" z3="-0.83649125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="0.53672248" y3="0.99374466" z3="0.66383738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.19202634" y3="-1.3458201" z3="-0.00691666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.09615998" y3="-1.83811242" z3="0.93857453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.03591862" y3="-2.05987829" z3="-0.81880689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.70003452" y3="-1.07049396" z3="0.00121055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.96726366" y3="-0.49880197" z3="-0.90625323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.93527631" y3="-0.42034062" z3="0.86414394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-2.54173032" y3="-2.34286402" z3="0.08422185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.18065243" y3="-2.95505941" z3="0.93154275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.37600244" y3="-2.95080435" z3="-0.82683849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-4.04223774" y3="-2.09151923" z3="0.25975296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-4.20931648" y3="-1.55885917" z3="1.21487122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-4.5542506" y3="-3.06569998" z3="0.35963296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-4.68668261" y3="-1.30180362" z3="-0.87889367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-4.50058148" y3="-1.78742527" z3="-1.85426614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-5.77952963" y3="-1.23007777" z3="-0.74289948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-4.29385694" y3="-0.27164909" z3="-0.9377247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="0.35747664" y3="0.79325729" z3="1.92900909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="1.04008811" y3="-0.07721568" z3="2.17195006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="0.62309959" y3="-0.08807249" z3="-0.21512618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.83013815" y3="0.17312349" z3="-1.25752111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="3.34469039" y3="-0.31190721" z3="-2.28423547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="2.48705546" y3="-0.80833112" z3="-2.77248774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="4.08553528" y3="-0.07396769" z3="-3.06659007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="2.98775077" y3="0.64554238" z3="-1.86683195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="3.96310797" y3="-1.20349604" z3="-1.20950882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="4.41670084" y3="-2.0868466" z3="-1.69264621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="4.79858711" y3="-0.6636638" z3="-0.72583786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="3.00376748" y3="-1.70302206" z3="-0.12796758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="3.54997436" y3="-2.37734309" z3="0.55571792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="2.19540079" y3="-2.3144461" z3="-0.56195332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="2.43566608" y3="-0.61858463" z3="0.7733682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="2.00069187" y3="-0.94070705" z3="1.9238198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="2.95024553" y3="0.36386567" z3="0.6690695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-1.6835,2.6724,-1.6353;-.9984,1.8583,-1.93;-1.3431,3.5982,-2.1342;-2.6802,2.4207,-2.0366;-1.7352,2.8445,-.1189;-2.0445,1.8901,.3443;-2.5225,3.575,.1395;-.4233,3.3146,.5176;-.5583,3.3784,1.6108;-.1825,4.3341,.1648;.7897,2.4126,.2338;1.6553,2.7952,.8049;1.0521,2.4385,-.8365;.5367,.9937,.6638;-.192,-1.3458,-.0069;.0962,-1.8381,.9386;.0359,-2.0599,-.8188;-1.7,-1.0705,.0012;-1.9673,-.4988,-.9063;-1.9353,-.4203,.8641;-2.5417,-2.3429,.0842;-2.1807,-2.9551,.9315;-2.376,-2.9508,-.8268;-4.0422,-2.0915,.2598;-4.2093,-1.5589,1.2149;-4.5543,-3.0657,.3596;-4.6867,-1.3018,-.8789;-4.5006,-1.7874,-1.8543;-5.7795,-1.2301,-.7429;-4.2939,-.2716,-.9377;.3575,.7933,1.929;1.0401,-.0772,2.172;.6231,-.0881,-.2151;.8301,.1731,-1.2575;3.3447,-.3119,-2.2842;2.4871,-.8083,-2.7725;4.0855,-.074,-3.0666;2.9878,.6455,-1.8668;3.9631,-1.2035,-1.2095;4.4167,-2.0868,-1.6926;4.7986,-.6637,-.7258;3.0038,-1.703,-.128;3.55,-2.3773,.5557;2.1954,-2.3144,-.562;2.4357,-.6186,.7734;2.0007,-.9407,1.9238;2.9502,.3639,.6691;</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">-739.264049552068</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.430035668977</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.834013883091</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">0.447746520076</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451523258353</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.812526293715</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">0.000053704555</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">0.000117255738</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.380427295562</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.883622256506</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">-739.264049552068</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.430035668977</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.834013883091</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">0.447746520076</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451523258353</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.812526293715</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">0.000053704555</scalar>
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                     <list cmlx:templateRef="entropy-rot"/>
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