<?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="-4.78932941" y3="-1.23194302" z3="2.04263346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.84239621" y3="-2.27457343" z3="2.40120409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.90062434" y3="-1.2565444" z3="0.94540818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.65884587" y3="-0.68968326" z3="2.45640205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.4800185" y3="-0.55581275" z3="2.444802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.4246376" y3="0.43917977" z3="1.96843453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.62636896" y3="-1.134314" z3="2.04445959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.30097771" y3="-0.3763873" z3="3.95460314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.1257998" y3="0.24978895" z3="4.34341787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.36872111" y3="0.18744624" z3="4.14014128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.24914262" y3="-1.69223969" z3="4.72563476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.50979684" y3="-2.37745968" z3="4.26963725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.2132854" y3="-2.23197017" z3="4.66723657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88858256" y3="-1.6058258" z3="6.18259159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.93882301" y3="-0.1949309" z3="8.06757289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.78796281" y3="-1.12320861" z3="8.64201567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35998213" y3="0.53830416" z3="8.77572496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.60351355" y3="0.36113752" z3="7.55217236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.01470687" y3="0.64434459" z3="8.42290421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.80405495" y3="1.30215994" z3="7.00640483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.19758208" y3="-0.57007415" z3="6.6376882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.11409198" y3="-0.03465213" z3="6.32576269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.3719051" y3="-0.75386404" z3="5.70651429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.59133351" y3="-1.91933002" z3="7.24897081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.19881679" y3="-2.4675352" z3="6.5061936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31161174" y3="-2.53362763" z3="7.40822046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37480123" y3="-1.80858872" z3="8.55521255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.75629173" y3="-1.39130839" z3="9.36908358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.72852927" y3="-2.79899175" z3="8.88895842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25951707" y3="-1.15601864" z3="8.43859685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.69874852" y3="-2.74945157" z3="6.76956177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.23577291" y3="-2.67904847" z3="7.70789093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.9117252" y3="-0.43019364" z3="6.93275685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.16799438" y3="0.47142693" z3="6.369411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.02530926" y3="2.49220582" z3="8.74327605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.03439484" y3="2.11173402" z3="8.98144205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.14433235" y3="3.4314412" z3="8.17648836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.52805813" y3="2.73676669" z3="9.69873294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.21861694" y3="1.4625379" z3="7.95402952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.73360901" y3="1.24225902" z3="6.99938395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.24272996" y3="1.90304685" z3="7.68355447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.00563704" y3="0.16522908" z3="8.73113308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.96699071" y3="-0.14406032" z3="9.18721825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.309618" y3="0.30570228" z3="9.57492376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.58998968" y3="-1.06430389" z3="7.93931415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.18594415" y3="-2.08889312" z3="8.56798148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.23730326" y3="-1.21053898" z3="7.03965048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-4.7893,-1.2319,2.0426;-4.8424,-2.2746,2.4012;-4.9006,-1.2565,.9454;-5.6588,-.6897,2.4564;-3.48,-.5558,2.4448;-3.4246,.4392,1.9684;-2.6264,-1.1343,2.0445;-3.301,-.3764,3.9546;-4.1258,.2498,4.3434;-2.3687,.1874,4.1401;-3.2491,-1.6922,4.7256;-2.5098,-2.3775,4.2696;-4.2133,-2.232,4.6672;-2.8886,-1.6058,6.1826;-1.9388,-.1949,8.0676;-1.788,-1.1232,8.642;-2.36,.5383,8.7757;-.6035,.3611,7.5522;.0147,.6443,8.4229;-.8041,1.3022,7.0064;.1976,-.5701,6.6377;1.1141,-.0347,6.3258;-.3719,-.7539,5.7065;.5913,-1.9193,7.249;1.1988,-2.4675,6.5062;-.3116,-2.5336,7.4082;1.3748,-1.8086,8.5552;.7563,-1.3913,9.3691;1.7285,-2.799,8.889;2.2595,-1.156,8.4386;-2.6987,-2.7495,6.7696;-3.2358,-2.679,7.7079;-2.9117,-.4302,6.9328;-3.168,.4714,6.3694;-6.0253,2.4922,8.7433;-7.0344,2.1117,8.9814;-6.1443,3.4314,8.1765;-5.5281,2.7368,9.6987;-5.2186,1.4625,7.954;-5.7336,1.2423,6.9994;-4.2427,1.903,7.6836;-5.0056,.1652,8.7311;-5.967,-.1441,9.1872;-4.3096,.3057,9.5749;-4.59,-1.0643,7.9393;-4.1859,-2.0889,8.568;-5.2373,-1.2105,7.0397;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265502896680</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">0.003990609780 0.000658459511 0.037635813334 0.008421337944</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">-0.113613917 0.000082264 0.000088011 0.000149705 0.000250816 0.000358592 0.000572293 0.000716905 0.001050763 0.001202685 0.001510944 0.002320528 0.002688166 0.002909667 0.003722302 0.004462968 0.005291906 0.005911100 0.006328453 0.007361043 0.008937960 0.010732738 0.011867399 0.015281513 0.016932789 0.019714044 0.021420328 0.024686185 0.029161290 0.029876918 0.031879409 0.032889868 0.036935641 0.038971611 0.040218224 0.040799976 0.042817780 0.046132240 0.047192876 0.048253315 0.051038280 0.051500418 0.051986239 0.053831359 0.053965643 0.055689079 0.056020827 0.057793782 0.058743404 0.059307455 0.066436838 0.067379639 0.070287100 0.072427155 0.076631314 0.077199290 0.078095059 0.078989726 0.081030674 0.081594433 0.092113730 0.095677945 0.099544391 0.103118281 0.104940421 0.111668969 0.112538423 0.113607403 0.114727958 0.116962856 0.122092226 0.123150627 0.129432055 0.133715085 0.138684820 0.141436441 0.143490472 0.156160636 0.159996360 0.168586239 0.170413278 0.172338863 0.178558192 0.185702037 0.188816540 0.205021678 0.211093554 0.214912191 0.221288586 0.239752441 0.254857318 0.278232187 0.312724318 0.319651162 0.360086697 0.370241896 0.392941662 0.431194249 0.468735091 0.507613963 0.549915822 0.580102977 0.607681336 0.611267007 0.649419688 0.705824668 0.759464776 0.763268052 0.765601239 0.769634478 0.772169328 0.776026461 0.778427528 0.791960125 0.796200190 0.799224229 0.807594251 0.811767112 0.822781524 0.834506790 0.847058744 0.855236277 0.861015696 0.866745561 0.868336062 0.896680671 0.904673226 0.907796260 0.918221059 0.921016340 0.926152591 0.943117866 1.041665388 1.084059071 1.271309264</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="-4.7933934" y3="-1.23449398" z3="2.03775177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.84659142" y3="-2.27683131" z3="2.39708873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.90468275" y3="-1.25932055" z3="0.9405158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.66258048" y3="-0.691635" z3="2.45150806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.48406582" y3="-0.55904717" z3="2.44034735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.42722858" y3="0.43559835" z3="1.96328414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.63032558" y3="-1.13858438" z3="2.04172487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.30661915" y3="-0.37840556" z3="3.94990889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.13010656" y3="0.25092028" z3="4.33691636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.37318068" y3="0.18344965" z3="4.13493652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.257045" y3="-1.691959" z3="4.72513516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.51934538" y3="-2.3793129" z3="4.26983546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.22202004" y3="-2.23049029" z3="4.6697866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88931447" y3="-1.60002542" z3="6.18124292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.93199204" y3="-0.18594427" z3="8.06145541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.78663266" y3="-1.1165286" z3="8.63350166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35660855" y3="0.54727809" z3="8.76800897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.58971354" y3="0.36789201" z3="7.55878684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.0251528" y3="0.64306021" z3="8.43474087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.78220933" y3="1.31306884" z3="7.0172368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.21012539" y3="-0.56302625" z3="6.64285759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.13008024" y3="-0.03104732" z3="6.33503185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.35915033" y3="-0.74084267" z3="5.71061387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.59509868" y3="-1.91649367" z3="7.25045236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.20129494" y3="-2.4656244" z3="6.5072746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31187593" y3="-2.5260946" z3="7.40564831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37703761" y3="-1.81243434" z3="8.55820704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.75864837" y3="-1.39555305" z3="9.37239767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.72794752" y3="-2.80454284" z3="8.88987818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26348427" y3="-1.16161193" z3="8.44441971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.70709949" y3="-2.74058379" z3="6.77773425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.27340872" y3="-2.66276181" z3="7.71410013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.89124968" y3="-0.41674095" z3="6.91647475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.13955717" y3="0.48508838" z3="6.34998985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.02405865" y3="2.48801305" z3="8.74276399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.03545425" y3="2.11367962" z3="8.98104583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.13746446" y3="3.42534747" z3="8.17183617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.52647632" y3="2.73393295" z3="9.69765062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.2219194" y3="1.45186103" z3="7.95813022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.73665111" y3="1.22997526" z3="7.0038235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.24325412" y3="1.88480844" z3="7.68662358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.01430202" y3="0.15620192" z3="8.73918207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.97562271" y3="-0.14408544" z3="9.20258389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31134781" y3="0.29219809" z3="9.57798939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.61008005" y3="-1.06995573" z3="7.94517811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.18920072" y3="-2.09307301" z3="8.56095565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.24452547" y3="-1.21598608" z3="7.03879548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-4.7934,-1.2345,2.0378;-4.8466,-2.2768,2.3971;-4.9047,-1.2593,.9405;-5.6626,-.6916,2.4515;-3.4841,-.559,2.4403;-3.4272,.4356,1.9633;-2.6303,-1.1386,2.0417;-3.3066,-.3784,3.9499;-4.1301,.2509,4.3369;-2.3732,.1834,4.1349;-3.257,-1.692,4.7251;-2.5193,-2.3793,4.2698;-4.222,-2.2305,4.6698;-2.8893,-1.6,6.1812;-1.932,-.1859,8.0615;-1.7866,-1.1165,8.6335;-2.3566,.5473,8.768;-.5897,.3679,7.5588;.0252,.6431,8.4347;-.7822,1.3131,7.0172;.2101,-.563,6.6429;1.1301,-.031,6.335;-.3592,-.7408,5.7106;.5951,-1.9165,7.2505;1.2013,-2.4656,6.5073;-.3119,-2.5261,7.4056;1.377,-1.8124,8.5582;.7586,-1.3956,9.3724;1.7279,-2.8045,8.8899;2.2635,-1.1616,8.4444;-2.7071,-2.7406,6.7777;-3.2734,-2.6628,7.7141;-2.8912,-.4167,6.9165;-3.1396,.4851,6.35;-6.0241,2.488,8.7428;-7.0355,2.1137,8.981;-6.1375,3.4253,8.1718;-5.5265,2.7339,9.6977;-5.2219,1.4519,7.9581;-5.7367,1.23,7.0038;-4.2433,1.8848,7.6866;-5.0143,.1562,8.7392;-5.9756,-.1441,9.2026;-4.3113,.2922,9.578;-4.6101,-1.07,7.9452;-4.1892,-2.0931,8.561;-5.2445,-1.216,7.0388;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265855004752</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">0.001304065387 0.000297620018 0.023366286431 0.008421297208</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">-0.114112527 0.000081017 0.000085567 0.000148903 0.000246870 0.000344012 0.000563971 0.000707655 0.001039944 0.001187869 0.001485210 0.002324160 0.002693789 0.002928935 0.003709334 0.004455623 0.005323454 0.005907586 0.006368777 0.007782279 0.008966608 0.010889708 0.012026052 0.015587181 0.016985829 0.020164792 0.021447154 0.024758185 0.029162776 0.029880874 0.031882540 0.032905515 0.037048196 0.039038570 0.040259509 0.040810285 0.042826042 0.046129541 0.047221577 0.048257136 0.051060246 0.051511374 0.051986167 0.053836152 0.054000612 0.055805308 0.056028491 0.057792555 0.058767173 0.059441426 0.066443073 0.067382816 0.070286793 0.072451473 0.076631509 0.077199114 0.078103190 0.078990029 0.081045045 0.081601840 0.092124518 0.095691812 0.099551184 0.103172272 0.104955570 0.111668969 0.112539397 0.113615735 0.114728141 0.117009500 0.122324751 0.123171631 0.129445312 0.133741405 0.138686547 0.141459936 0.143492528 0.156165948 0.160039707 0.168587276 0.170413687 0.172357343 0.178558591 0.185703071 0.188820439 0.205026146 0.211116154 0.214913348 0.221341094 0.239770052 0.254875860 0.278337516 0.312827083 0.319682287 0.360091857 0.370248480 0.393050554 0.431234606 0.468737908 0.507631915 0.549921625 0.580106819 0.607685830 0.611267177 0.649432931 0.705857543 0.759488905 0.763292128 0.765601698 0.769642055 0.772171329 0.776026218 0.778427389 0.791960131 0.796202252 0.799226174 0.807594275 0.811767793 0.822802151 0.834512500 0.847062509 0.855239471 0.861020352 0.866771050 0.868337868 0.896700672 0.904673986 0.907796185 0.918225831 0.921020706 0.926153320 0.943158155 1.041877259 1.084063717 1.271366600</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="-4.80289665" y3="-1.24154582" z3="2.03240296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.85753202" y3="-2.28262047" z3="2.39524705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.91378298" y3="-1.2700978" z3="0.93513729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.67168003" y3="-0.69612333" z3="2.443607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.49263592" y3="-0.56626594" z3="2.43249698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.43423043" y3="0.42594918" z3="1.95053629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.63997942" y3="-1.14911887" z3="2.03632707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.31341523" y3="-0.37815726" z3="3.94125143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.13488568" y3="0.25514969" z3="4.32618415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.37834589" y3="0.182443" z3="4.12140238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26533714" y3="-1.68775118" z3="4.72329218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.53596165" y3="-2.38247827" z3="4.26590935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.234314" y3="-2.22050562" z3="4.67768561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88836453" y3="-1.59490128" z3="6.17787725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.92675072" y3="-0.17865729" z3="8.05877233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.78596693" y3="-1.10972237" z3="8.63094814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35471431" y3="0.55486239" z3="8.76329851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.57862083" y3="0.37454597" z3="7.56970776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.02981432" y3="0.63905209" z3="8.45384729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76098349" y3="1.32606681" z3="7.0354523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.22623139" y3="-0.55138725" z3="6.65319273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.15148023" y3="-0.02063949" z3="6.35839814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.33580014" y3="-0.71864801" z3="5.71442759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.60038644" y3="-1.9114764" z3="7.25300399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.20605926" y3="-2.45936596" z3="6.50848338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31124251" y3="-2.51618095" z3="7.4005609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37833022" y3="-1.82183472" z3="8.56450108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.76020479" y3="-1.40621116" z3="9.3795348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.72103574" y3="-2.81877747" z3="8.89059758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.27001136" y3="-1.1767073" z3="8.45844622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.71005367" y3="-2.73341575" z3="6.77421434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.28709974" y3="-2.65548606" z3="7.71312083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.88573749" y3="-0.40974292" z3="6.91289469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.12511244" y3="0.49249163" z3="6.34175946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.02320462" y3="2.48554167" z3="8.74454633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.0358138" y3="2.11589929" z3="8.98494334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.13327144" y3="3.42184411" z3="8.17141447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.52292224" y3="2.73136142" z3="9.69800596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.22659728" y3="1.44565296" z3="7.96013472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.74544983" y3="1.22164963" z3="7.00856419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.24776655" y3="1.87450046" z3="7.6835739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.01674119" y3="0.15094434" z3="8.74058155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.97596536" y3="-0.15314444" z3="9.20540451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31193345" y3="0.28513693" z3="9.57807602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.60701353" y3="-1.06720262" z3="7.93892938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.1868973" y3="-2.09333575" z3="8.55358377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.24201736" y3="-1.21225254" z3="7.03307465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-4.8029,-1.2415,2.0324;-4.8575,-2.2826,2.3952;-4.9138,-1.2701,.9351;-5.6717,-.6961,2.4436;-3.4926,-.5663,2.4325;-3.4342,.4259,1.9505;-2.64,-1.1491,2.0363;-3.3134,-.3782,3.9413;-4.1349,.2551,4.3262;-2.3783,.1824,4.1214;-3.2653,-1.6878,4.7233;-2.536,-2.3825,4.2659;-4.2343,-2.2205,4.6777;-2.8884,-1.5949,6.1779;-1.9268,-.1787,8.0588;-1.786,-1.1097,8.6309;-2.3547,.5549,8.7633;-.5786,.3745,7.5697;.0298,.6391,8.4538;-.761,1.3261,7.0355;.2262,-.5514,6.6532;1.1515,-.0206,6.3584;-.3358,-.7186,5.7144;.6004,-1.9115,7.253;1.2061,-2.4594,6.5085;-.3112,-2.5162,7.4006;1.3783,-1.8218,8.5645;.7602,-1.4062,9.3795;1.721,-2.8188,8.8906;2.27,-1.1767,8.4584;-2.7101,-2.7334,6.7742;-3.2871,-2.6555,7.7131;-2.8857,-.4097,6.9129;-3.1251,.4925,6.3418;-6.0232,2.4855,8.7445;-7.0358,2.1159,8.9849;-6.1333,3.4218,8.1714;-5.5229,2.7314,9.698;-5.2266,1.4457,7.9601;-5.7454,1.2216,7.0086;-4.2478,1.8745,7.6836;-5.0167,.1509,8.7406;-5.976,-.1531,9.2054;-4.3119,.2851,9.5781;-4.607,-1.0672,7.9389;-4.1869,-2.0933,8.5536;-5.242,-1.2123,7.0331;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265977395536</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">0.000517075295 0.000141870470 0.024961598084 0.008420849434</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">-0.114164295 0.000069978 0.000083722 0.000149126 0.000234608 0.000368800 0.000565100 0.000733756 0.001040463 0.001188733 0.001495806 0.002324993 0.002688747 0.002947943 0.003742644 0.004495284 0.005336017 0.005936294 0.006354004 0.007807314 0.008994630 0.010919495 0.012032266 0.015579268 0.016986483 0.020137461 0.021445233 0.024754852 0.029164344 0.029880827 0.031882521 0.032905482 0.037049626 0.039038132 0.040261306 0.040810682 0.042826256 0.046128417 0.047225220 0.048257013 0.051065902 0.051512911 0.051986335 0.053836106 0.054001298 0.055828649 0.056028328 0.057795266 0.058769344 0.059482549 0.066443093 0.067383173 0.070286803 0.072461626 0.076631804 0.077199781 0.078103456 0.078989645 0.081045025 0.081604608 0.092126200 0.095691852 0.099552677 0.103173812 0.104955206 0.111669063 0.112539305 0.113619369 0.114728172 0.117021174 0.122340897 0.123181028 0.129446547 0.133745894 0.138686898 0.141469543 0.143493078 0.156166114 0.160060829 0.168587147 0.170413984 0.172360008 0.178560119 0.185703955 0.188819998 0.205030135 0.211133535 0.214916567 0.221339864 0.239769298 0.254892303 0.278335597 0.312834347 0.319695408 0.360101889 0.370299040 0.393058207 0.431272503 0.468744269 0.507638236 0.549921495 0.580112744 0.607687839 0.611268821 0.649433246 0.705864348 0.759497904 0.763292373 0.765607919 0.769645703 0.772177651 0.776033777 0.778427402 0.791961663 0.796204038 0.799226732 0.807594383 0.811768471 0.822806598 0.834512879 0.847062706 0.855257482 0.861020917 0.866777216 0.868339721 0.896701757 0.904678522 0.907799579 0.918234598 0.921022217 0.926153780 0.943173052 1.041876519 1.084064616 1.271371700</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="-4.81552697" y3="-1.24940282" z3="2.03268993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.87108877" y3="-2.28823027" z3="2.401899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.92790339" y3="-1.28461666" z3="0.93569574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.68313227" y3="-0.70031899" z3="2.44151671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.50359102" y3="-0.57341975" z3="2.42641954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.4452139" y3="0.41605146" z3="1.93880262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.65283436" y3="-1.15954015" z3="2.03095896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.31917938" y3="-0.37783963" z3="3.93388329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.13794327" y3="0.25913691" z3="4.3185693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.38226519" y3="0.1817716" z3="4.10774504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.27085634" y3="-1.68409984" z3="4.72145492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.54929204" y3="-2.38462289" z3="4.26061719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.24312242" y3="-2.21185119" z3="4.68585967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88155089" y3="-1.58970983" z3="6.1732744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.92321715" y3="-0.17497162" z3="8.05902274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.78615072" y3="-1.10759358" z3="8.62958748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3558471" y3="0.55653561" z3="8.76285575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.57104344" y3="0.38007216" z3="7.58321558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.03087038" y3="0.63650275" z3="8.47414543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.74792136" y3="1.33616833" z3="7.05553922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.23947895" y3="-0.53942342" z3="6.66526619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.16848483" y3="-0.00807462" z3="6.38335973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.31536908" y3="-0.6965194" z3="5.72039426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.60522741" y3="-1.90613887" z3="7.25514044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.21322346" y3="-2.44939676" z3="6.5090928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30955914" y3="-2.50863199" z3="7.39170197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37598758" y3="-1.83226834" z3="8.57198848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.75598792" y3="-1.41936577" z3="9.38701212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.70986116" y3="-2.83435876" z3="8.89171327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.27287512" y3="-1.19255458" z3="8.47671811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.70074638" y3="-2.72753106" z3="6.76909505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.28745537" y3="-2.65122823" z3="7.70833584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.87562135" y3="-0.40354827" z3="6.90678963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.11468851" y3="0.49886429" z3="6.33580508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.02130107" y3="2.48339839" z3="8.74712607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.03291098" y3="2.11393373" z3="8.99171248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.13361703" y3="3.42051789" z3="8.17595692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.51634427" y3="2.72754128" z3="9.69856538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.2287979" y3="1.44474671" z3="7.9571001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7527269" y3="1.22204573" z3="7.00802012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.25139791" y3="1.87374011" z3="7.67615196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.01499063" y3="0.14882663" z3="8.73412092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.97325623" y3="-0.15916867" z3="9.19899665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31000264" y3="0.28256124" z3="9.57153045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.60336159" y3="-1.06588563" z3="7.92857569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.18431145" y3="-2.09407669" z3="8.54119817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.23534244" y3="-1.20868925" z3="7.02013146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-4.8155,-1.2494,2.0327;-4.8711,-2.2882,2.4019;-4.9279,-1.2846,.9357;-5.6831,-.7003,2.4415;-3.5036,-.5734,2.4264;-3.4452,.4161,1.9388;-2.6528,-1.1595,2.031;-3.3192,-.3778,3.9339;-4.1379,.2591,4.3186;-2.3823,.1818,4.1077;-3.2709,-1.6841,4.7215;-2.5493,-2.3846,4.2606;-4.2431,-2.2119,4.6859;-2.8816,-1.5897,6.1733;-1.9232,-.175,8.059;-1.7862,-1.1076,8.6296;-2.3558,.5565,8.7629;-.571,.3801,7.5832;.0309,.6365,8.4741;-.7479,1.3362,7.0555;.2395,-.5394,6.6653;1.1685,-.0081,6.3834;-.3154,-.6965,5.7204;.6052,-1.9061,7.2551;1.2132,-2.4494,6.5091;-.3096,-2.5086,7.3917;1.376,-1.8323,8.572;.756,-1.4194,9.387;1.7099,-2.8344,8.8917;2.2729,-1.1926,8.4767;-2.7007,-2.7275,6.7691;-3.2875,-2.6512,7.7083;-2.8756,-.4035,6.9068;-3.1147,.4989,6.3358;-6.0213,2.4834,8.7471;-7.0329,2.1139,8.9917;-6.1336,3.4205,8.176;-5.5163,2.7275,9.6986;-5.2288,1.4447,7.9571;-5.7527,1.222,7.008;-4.2514,1.8737,7.6762;-5.015,.1488,8.7341;-5.9733,-.1592,9.199;-4.31,.2826,9.5715;-4.6034,-1.0659,7.9286;-4.1843,-2.0941,8.5412;-5.2353,-1.2087,7.0201;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.266041635461</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">0.000482147733 0.000113974078 0.023968663573 0.008421632467</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">-0.114144524 0.000079138 0.000089391 0.000150650 0.000258730 0.000356326 0.000573668 0.000741718 0.001057395 0.001223826 0.001488691 0.002326484 0.002688543 0.002941370 0.003742278 0.004494140 0.005333845 0.005937531 0.006351394 0.007797808 0.008994383 0.010919385 0.012032402 0.015577513 0.016987322 0.020141229 0.021445536 0.024755794 0.029165137 0.029880824 0.031882540 0.032905482 0.037049881 0.039038371 0.040261323 0.040810619 0.042826098 0.046128322 0.047225401 0.048257002 0.051069338 0.051512900 0.051986359 0.053836306 0.054001221 0.055827516 0.056028756 0.057795534 0.058769411 0.059483486 0.066446093 0.067383655 0.070287108 0.072464400 0.076632107 0.077200356 0.078103860 0.078989255 0.081045283 0.081606339 0.092126503 0.095691860 0.099552878 0.103173749 0.104955191 0.111669062 0.112539267 0.113619178 0.114728228 0.117021676 0.122340829 0.123181105 0.129446881 0.133745685 0.138686575 0.141469578 0.143493050 0.156166077 0.160060032 0.168587452 0.170415562 0.172360649 0.178560833 0.185704393 0.188820151 0.205030063 0.211132157 0.214921377 0.221340994 0.239769841 0.254893213 0.278335533 0.312835075 0.319695055 0.360102080 0.370300707 0.393058533 0.431272239 0.468744450 0.507639293 0.549922317 0.580113750 0.607687939 0.611269302 0.649435072 0.705864234 0.759497791 0.763294192 0.765607728 0.769646626 0.772179064 0.776034588 0.778427358 0.791961978 0.796204243 0.799227197 0.807594389 0.811768586 0.822806590 0.834513010 0.847066808 0.855261412 0.861021085 0.866781128 0.868340229 0.896701929 0.904678584 0.907802486 0.918235952 0.921022398 0.926153874 0.943185663 1.041887574 1.084082529 1.271384099</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="-4.83074883" y3="-1.2560398" z3="2.03798203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.88551714" y3="-2.29275635" z3="2.41317537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.94829339" y3="-1.29740966" z3="0.94171329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.69604787" y3="-0.70399955" z3="2.44766455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.51626499" y3="-0.57890238" z3="2.42158129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.4602042" y3="0.40832345" z3="1.92921887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.66817041" y3="-1.16724871" z3="2.0237539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.32274892" y3="-0.37723565" z3="3.92728399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.13917336" y3="0.26118191" z3="4.31447786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.38471344" y3="0.18284296" z3="4.0935248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26989089" y3="-1.68096048" z3="4.71856384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.55210957" y3="-2.38340994" z3="4.25519628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.24279702" y3="-2.20781612" z3="4.68998008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8735367" y3="-1.58507544" z3="6.16830202">
                           <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>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35629729" y3="0.55799908" z3="8.76111806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.56385622" y3="0.38531171" z3="7.59452607">
                           <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="0.25259865" y3="-0.52816041" z3="6.67591107">
                           <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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                        <atom elementType="H" id="a23" x3="-0.29439832" y3="-0.6751567" z3="5.72483419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.60921748" y3="-1.90129863" z3="7.25653873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.22219587" y3="-2.43936999" z3="6.51075986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30874557" y3="-2.50204915" z3="7.37949666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36865523" y3="-1.84260389" z3="8.58080004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.74350576" y3="-1.43390475" z3="9.39406958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.69454341" y3="-2.84918458" z3="8.8945634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.2696902" y3="-1.20674167" z3="8.49923294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.69101294" y3="-2.72271764" z3="6.76393352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.282805" y3="-2.64830176" z3="7.70223957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.86648121" y3="-0.39872876" z3="6.90162523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.10591336" y3="0.5041548" z3="6.33130849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.01853401" y3="2.48152568" z3="8.74783591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.02914039" y3="2.11194084" z3="8.99656808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.13319864" y3="3.41971705" z3="8.17878179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.50907049" y3="2.72382738" z3="9.69734607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.22987258" y3="1.44394417" z3="7.95246352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75764159" y3="1.22334969" z3="7.00504099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.2532042" y3="1.87272687" z3="7.66854934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.01412917" y3="0.14654687" z3="8.72631625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.97222185" y3="-0.16459721" z3="9.18945843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.3104507" y3="0.27956989" z3="9.56492201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59912903" y3="-1.06506396" z3="7.91866778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.18052414" y3="-2.09417665" z3="8.53065234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.22776207" y3="-1.20679691" z3="7.00812009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-4.8307,-1.256,2.038;-4.8855,-2.2928,2.4132;-4.9483,-1.2974,.9417;-5.696,-.704,2.4477;-3.5163,-.5789,2.4216;-3.4602,.4083,1.9292;-2.6682,-1.1672,2.0238;-3.3227,-.3772,3.9273;-4.1392,.2612,4.3145;-2.3847,.1828,4.0935;-3.2699,-1.681,4.7186;-2.5521,-2.3834,4.2552;-4.2428,-2.2078,4.69;-2.8735,-1.5851,6.1683;-1.9194,-.1717,8.0581;-1.7853,-1.1056,8.6273;-2.3563,.558,8.7611;-.5639,.3853,7.5945;.0318,.6346,8.4917;-.7359,1.3455,7.0728;.2526,-.5282,6.6759;1.1855,.0033,6.4073;-.2944,-.6752,5.7248;.6092,-1.9013,7.2565;1.2222,-2.4394,6.5108;-.3087,-2.502,7.3795;1.3687,-1.8426,8.5808;.7435,-1.4339,9.3941;1.6945,-2.8492,8.8946;2.2697,-1.2067,8.4992;-2.691,-2.7227,6.7639;-3.2828,-2.6483,7.7022;-2.8665,-.3987,6.9016;-3.1059,.5042,6.3313;-6.0185,2.4815,8.7478;-7.0291,2.1119,8.9966;-6.1332,3.4197,8.1788;-5.5091,2.7238,9.6973;-5.2299,1.4439,7.9525;-5.7576,1.2233,7.005;-4.2532,1.8727,7.6685;-5.0141,.1465,8.7263;-5.9722,-.1646,9.1895;-4.3105,.2796,9.5649;-4.5991,-1.0651,7.9187;-4.1805,-2.0942,8.5307;-5.2278,-1.2068,7.0081;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.266081827689</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">0.000245812409 0.000074779498 0.026437229746 0.008422697289</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001830664291 0.001220442861</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.114150251 0.000083771 0.000084770 0.000148918 0.000234253 0.000396806 0.000568429 0.000750155 0.001048428 0.001209242 0.001493158 0.002328579 0.002687925 0.002945303 0.003742588 0.004495525 0.005333717 0.005937667 0.006350878 0.007798568 0.008994632 0.010919371 0.012032482 0.015577390 0.016987632 0.020141455 0.021445567 0.024756161 0.029165345 0.029880842 0.031882527 0.032905476 0.037049764 0.039038413 0.040261323 0.040810673 0.042826430 0.046128843 0.047225378 0.048257060 0.051068583 0.051513106 0.051986304 0.053836206 0.054001057 0.055827193 0.056027704 0.057795227 0.058769773 0.059484375 0.066444509 0.067383258 0.070287183 0.072465485 0.076632032 0.077200491 0.078104076 0.078988364 0.081044532 0.081606099 0.092126597 0.095691938 0.099552963 0.103173729 0.104955100 0.111669064 0.112539243 0.113619008 0.114728205 0.117021671 0.122341088 0.123181090 0.129446737 0.133745877 0.138686286 0.141469578 0.143492904 0.156165961 0.160060778 0.168586672 0.170414625 0.172360429 0.178560137 0.185704683 0.188820574 0.205030295 0.211130154 0.214918400 0.221339677 0.239767672 0.254890226 0.278335287 0.312835097 0.319694948 0.360102064 0.370300684 0.393058872 0.431272615 0.468744274 0.507639197 0.549922224 0.580113660 0.607687933 0.611269272 0.649435004 0.705864127 0.759497743 0.763293875 0.765607588 0.769646451 0.772178653 0.776034699 0.778427351 0.791961993 0.796204215 0.799227352 0.807594399 0.811768561 0.822806572 0.834513088 0.847066825 0.855261329 0.861021011 0.866780730 0.868340152 0.896701939 0.904678364 0.907801888 0.918236775 0.921022156 0.926153916 0.943184758 1.041886958 1.084083777 1.271384172</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>
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                        </atom>
                        <atom elementType="H" id="a2" x3="-4.90086782" y3="-2.29577789" z3="2.42504204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.97473062" y3="-1.30434588" z3="0.95164234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.71106733" y3="-0.70701632" z3="2.46160678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.53136809" y3="-0.58191234" z3="2.41867257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.47946135" y3="0.40416741" z3="1.92363078">
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                        </atom>
                        <atom elementType="H" id="a7" x3="-2.68639625" y3="-1.17103821" z3="2.01536293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.32595126" y3="-0.37716572" z3="3.92250888">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-4.14028271" y3="0.26075336" z3="4.31497347">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-2.38733014" y3="0.18438457" z3="4.08052299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26543829" y3="-1.6797964" z3="4.71485907">
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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">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35768875" y3="0.5538342" z3="8.76225476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.55875067" y3="0.38871531" z3="7.60539305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.72873144" y3="1.35185321" z3="7.08852882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26424759" y3="-0.5183466" z3="6.68627289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.19958408" y3="0.01459487" z3="6.4294137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.27507244" y3="-0.65753681" z3="5.72975822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.61518385" y3="-1.89621335" z3="7.25878943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.23527243" y3="-2.42810176" z3="6.51437486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30387887" y3="-2.49763677" z3="7.36813718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.361416" y3="-1.84944383" z3="8.59092552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.72866233" y3="-1.44644884" z3="9.40126017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.68217955" y3="-2.85917492" z3="8.89951245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26437456" y3="-1.21469283" z3="8.5238363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.68285471" y3="-2.72069579" z3="6.75927787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.28101315" y3="-2.64705697" z3="7.69565187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.85761515" y3="-0.39683659" z3="6.89691496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.09588121" y3="0.50689773" z3="6.3273664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.01393525" y3="2.48057476" z3="8.74508744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.02402498" y3="2.1110239" z3="8.99588392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.12965912" y3="3.42000599" z3="8.17831155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.50174821" y3="2.72063239" z3="9.69367426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.2279609" y3="1.4440768" z3="7.94563743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7576996" y3="1.22626533" z3="6.99870741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.25131852" y3="1.87240609" z3="7.66106838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.01277099" y3="0.14487263" z3="8.71647637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.97160408" y3="-0.16796094" z3="9.17693089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31097987" y3="0.27640595" z3="9.55691212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59558562" y3="-1.0647697" z3="7.90721395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.17960548" y3="-2.09529556" z3="8.51858479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.22057326" y3="-1.20413478" z3="6.993814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.8488,-1.2601,2.0469;-4.9009,-2.2958,2.425;-4.9747,-1.3043,.9516;-5.7111,-.707,2.4616;-3.5314,-.5819,2.4187;-3.4795,.4042,1.9236;-2.6864,-1.171,2.0154;-3.326,-.3772,3.9225;-4.1403,.2608,4.315;-2.3873,.1844,4.0805;-3.2654,-1.6798,4.7149;-2.5476,-2.3804,4.249;-4.2368,-2.2095,4.6905;-2.8651,-1.5831,6.1635;-1.9161,-.1724,8.0586;-1.7835,-1.1083,8.6246;-2.3577,.5538,8.7623;-.5588,.3887,7.6054;.0313,.6332,8.5075;-.7287,1.3519,7.0885;.2642,-.5183,6.6863;1.1996,.0146,6.4294;-.2751,-.6575,5.7298;.6152,-1.8962,7.2588;1.2353,-2.4281,6.5144;-.3039,-2.4976,7.3681;1.3614,-1.8494,8.5909;.7287,-1.4464,9.4013;1.6822,-2.8592,8.8995;2.2644,-1.2147,8.5238;-2.6829,-2.7207,6.7593;-3.281,-2.6471,7.6957;-2.8576,-.3968,6.8969;-3.0959,.5069,6.3274;-6.0139,2.4806,8.7451;-7.024,2.111,8.9959;-6.1297,3.42,8.1783;-5.5017,2.7206,9.6937;-5.228,1.4441,7.9456;-5.7577,1.2263,6.9987;-4.2513,1.8724,7.6611;-5.0128,.1449,8.7165;-5.9716,-.168,9.1769;-4.311,.2764,9.5569;-4.5956,-1.0648,7.9072;-4.1796,-2.0953,8.5186;-5.2206,-1.2041,6.9938;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.266108263473</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">0.000418705171 0.000070003421 0.029115058129 0.008417807273</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">-0.114149750 0.000081218 0.000095976 0.000148190 0.000235432 0.000391975 0.000569969 0.000747895 0.001047165 0.001208837 0.001490855 0.002328485 0.002687843 0.002945256 0.003742659 0.004495669 0.005333700 0.005937694 0.006350847 0.007798636 0.008994354 0.010919666 0.012032209 0.015577423 0.016987875 0.020141737 0.021445640 0.024756334 0.029165343 0.029880832 0.031882513 0.032905471 0.037049813 0.039038399 0.040261352 0.040810594 0.042826348 0.046129189 0.047225359 0.048257149 0.051068273 0.051512897 0.051986258 0.053836295 0.054000850 0.055826991 0.056026428 0.057795034 0.058768882 0.059484024 0.066443722 0.067382913 0.070287335 0.072465701 0.076632016 0.077200434 0.078104158 0.078987550 0.081043973 0.081606000 0.092126816 0.095691979 0.099552961 0.103173936 0.104955137 0.111669047 0.112539257 0.113619261 0.114728226 0.117021746 0.122341649 0.123180894 0.129446534 0.133745856 0.138686134 0.141469601 0.143492553 0.156165854 0.160059892 0.168586074 0.170414232 0.172360405 0.178559717 0.185704523 0.188820585 0.205030210 0.211127020 0.214915938 0.221338104 0.239764942 0.254885572 0.278335104 0.312835072 0.319694261 0.360101947 0.370300564 0.393058861 0.431273124 0.468744022 0.507639452 0.549922176 0.580113745 0.607687886 0.611269331 0.649434884 0.705863981 0.759497725 0.763293764 0.765607478 0.769646216 0.772178226 0.776034749 0.778427328 0.791961992 0.796204245 0.799227419 0.807594381 0.811768598 0.822806538 0.834513055 0.847066835 0.855261305 0.861020956 0.866780502 0.868339858 0.896701944 0.904678392 0.907801360 0.918236636 0.921021864 0.926153763 0.943184211 1.041887267 1.084085440 1.271384519</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="-4.86836301" y3="-1.26147456" z3="2.05730736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.91613798" y3="-2.29728518" z3="2.43568081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.00384568" y3="-1.30569834" z3="0.96321945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.72752449" y3="-0.70931775" z3="2.47966111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.54832362" y3="-0.58201364" z3="2.41762985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.50181769" y3="0.40398105" z3="1.92189756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.70628922" y3="-1.17038517" z3="2.00708313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.33017361" y3="-0.3767102" z3="3.91969265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.14296237" y3="0.25889631" z3="4.31914879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.39172607" y3="0.18735575" z3="4.0695347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25947583" y3="-1.67936524" z3="4.71104064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.53905325" y3="-2.37557413" z3="4.24239311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.22787791" y3="-2.21468093" z3="4.68909887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.85685018" y3="-1.58266994" z3="6.15905526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.91273922" y3="-0.17416117" z3="8.05873836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.78077926" y3="-1.11174501" z3="8.62215388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35858563" y3="0.54883796" z3="8.76307697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.55427092" y3="0.39097023" z3="7.61442967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.03065283" y3="0.63202288" z3="8.52082585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.72287648" y3="1.356325" z3="7.10121597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.2751423" y3="-0.51063604" z3="6.69579053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.21240861" y3="0.02374069" z3="6.44918556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.25719972" y3="-0.64385658" z3="5.73456921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.62166559" y3="-1.892073" z3="7.26241738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.24943937" y3="-2.41849054" z3="6.52055408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29796465" y3="-2.49475572" z3="7.35891597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.35451428" y3="-1.85428861" z3="8.60217933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.71344629" y3="-1.45685703" z3="9.4087558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.6720373" y3="-2.86616206" z3="8.90697011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25813995" y3="-1.21925061" z3="8.54875891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.67467747" y3="-2.72026597" z3="6.7544719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.27748701" y3="-2.64775009" z3="7.68919637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.84986774" y3="-0.39675915" z3="6.89333129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.0864602" y3="0.50763604" z3="6.32410762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.00898999" y3="2.47988571" z3="8.73827796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.01959825" y3="2.11119064" z3="8.98817197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.12331556" y3="3.4203383" z3="8.17292201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.49683137" y3="2.71783442" z3="9.68737493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.22395541" y3="1.44367611" z3="7.93760675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75316045" y3="1.22829518" z3="6.98984459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.24642649" y3="1.87107346" z3="7.65470429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.01148519" y3="0.142882" z3="8.70642859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.9718728" y3="-0.17074716" z3="9.16306507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.3125965" y3="0.27263171" z3="9.54954069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59154522" y3="-1.06513207" z3="7.89631357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.17819574" y3="-2.09695427" z3="8.50808827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.21362838" y3="-1.20317598" z3="6.98092508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.8684,-1.2615,2.0573;-4.9161,-2.2973,2.4357;-5.0038,-1.3057,.9632;-5.7275,-.7093,2.4797;-3.5483,-.582,2.4176;-3.5018,.404,1.9219;-2.7063,-1.1704,2.0071;-3.3302,-.3767,3.9197;-4.143,.2589,4.3191;-2.3917,.1874,4.0695;-3.2595,-1.6794,4.711;-2.5391,-2.3756,4.2424;-4.2279,-2.2147,4.6891;-2.8569,-1.5827,6.1591;-1.9127,-.1742,8.0587;-1.7808,-1.1117,8.6222;-2.3586,.5488,8.7631;-.5543,.391,7.6144;.0307,.632,8.5208;-.7229,1.3563,7.1012;.2751,-.5106,6.6958;1.2124,.0237,6.4492;-.2572,-.6439,5.7346;.6217,-1.8921,7.2624;1.2494,-2.4185,6.5206;-.298,-2.4948,7.3589;1.3545,-1.8543,8.6022;.7134,-1.4569,9.4088;1.672,-2.8662,8.907;2.2581,-1.2193,8.5488;-2.6747,-2.7203,6.7545;-3.2775,-2.6478,7.6892;-2.8499,-.3968,6.8933;-3.0865,.5076,6.3241;-6.009,2.4799,8.7383;-7.0196,2.1112,8.9882;-6.1233,3.4203,8.1729;-5.4968,2.7178,9.6874;-5.224,1.4437,7.9376;-5.7532,1.2283,6.9898;-4.2464,1.8711,7.6547;-5.0115,.1429,8.7064;-5.9719,-.1707,9.1631;-4.3126,.2726,9.5495;-4.5915,-1.0651,7.8963;-4.1782,-2.097,8.5081;-5.2136,-1.2032,6.9809;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.266126502419</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">0.000187730273 0.000047232263 0.029103210019 0.008417719138</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002397056118 0.001598037412</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.114149712 0.000078959 0.000087180 0.000148705 0.000234704 0.000397610 0.000568406 0.000748754 0.001047384 0.001209527 0.001491647 0.002328466 0.002687813 0.002945420 0.003742980 0.004496322 0.005333979 0.005938021 0.006350910 0.007798659 0.008994122 0.010919757 0.012032207 0.015577520 0.016987819 0.020143054 0.021445684 0.024756425 0.029165350 0.029880845 0.031882515 0.032905457 0.037049758 0.039038438 0.040261440 0.040810577 0.042826260 0.046129293 0.047225379 0.048257206 0.051068009 0.051512795 0.051986170 0.053836272 0.054000703 0.055826520 0.056025825 0.057794479 0.058768102 0.059484228 0.066443050 0.067382622 0.070287170 0.072465713 0.076631902 0.077200402 0.078104201 0.078986645 0.081042879 0.081605930 0.092127071 0.095692024 0.099552971 0.103174083 0.104955027 0.111669021 0.112539243 0.113618729 0.114728170 0.117022044 0.122342078 0.123180691 0.129446176 0.133745939 0.138685794 0.141469553 0.143491996 0.156165756 0.160059355 0.168585494 0.170414171 0.172360140 0.178559541 0.185704412 0.188820694 0.205030191 0.211124172 0.214914147 0.221336760 0.239762531 0.254881670 0.278335047 0.312835013 0.319693703 0.360101982 0.370300452 0.393058871 0.431273027 0.468743762 0.507639519 0.549922154 0.580113727 0.607687919 0.611269289 0.649434714 0.705863825 0.759497706 0.763293685 0.765607420 0.769645882 0.772177879 0.776034795 0.778427321 0.791961999 0.796204260 0.799227458 0.807594334 0.811768611 0.822806500 0.834512999 0.847066832 0.855261327 0.861020938 0.866780140 0.868338946 0.896701935 0.904677879 0.907801054 0.918236435 0.921021432 0.926153579 0.943183705 1.041887551 1.084086318 1.271384839</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.88779549" y3="-1.26159859" z3="2.06894052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.92957339" y3="-2.29837866" z3="2.44541597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.03294889" y3="-1.30377113" z3="0.97599913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.74461971" y3="-0.71259053" z3="2.50013241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.56640623" y3="-0.57934767" z3="2.41896461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.52694267" y3="0.40756584" z3="1.9244093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.72639167" y3="-1.16479371" z3="2.00017313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.33605229" y3="-0.37577979" z3="3.91946568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.14872251" y3="0.25489769" z3="4.32699219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.39926279" y3="0.19278187" z3="4.06234483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25219739" y3="-1.67949424" z3="4.70773025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.52648815" y3="-2.36821547" z3="4.23598568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.21582061" y3="-2.22334011" z3="4.68633475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.84869421" y3="-1.58318549" z3="6.15557748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.90945783" y3="-0.17732602" z3="8.05997335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.77805941" y3="-1.11677414" z3="8.62043126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.359419" y3="0.54222787" z3="8.76523894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.55017346" y3="0.39179652" z3="7.62345075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.03052475" y3="0.63021523" z3="8.53323643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.71817489" y3="1.3588963" z3="7.11331075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28448822" y3="-0.50503164" z3="6.70494143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.22274171" y3="0.03091293" z3="6.46608657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.24261351" y3="-0.63386196" z3="5.74033065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.62839827" y3="-1.88909899" z3="7.26677186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.26258629" y3="-2.41080201" z3="6.52708649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29110552" y3="-2.49329395" z3="7.35300444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.35047393" y3="-1.85785714" z3="8.61237249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.70241544" y3="-1.46569571" z3="9.4158826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.66677183" y3="-2.87105982" z3="8.91396778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25359535" y3="-1.2215085" z3="8.56989924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.66782089" y3="-2.72099755" z3="6.75108161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.27606478" y3="-2.64892593" z3="7.68360442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.84155116" y3="-0.39754071" z3="6.89007874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.07614921" y3="0.50766433" z3="6.3213836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.00453464" y3="2.47955909" z3="8.72775018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.01635478" y3="2.11184194" z3="8.97415111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.11593787" y3="3.42099645" z3="8.16346392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.49481705" y3="2.71540342" z3="9.6786934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.21848067" y3="1.44350837" z3="7.92788988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.74496277" y3="1.23031792" z3="6.97811082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.23946289" y3="1.86998827" z3="7.64880162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.01038638" y3="0.14132329" z3="8.6955535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.97295889" y3="-0.17194153" z3="9.14783989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31479988" y3="0.26911579" z3="9.54169593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.58861432" y3="-1.06609912" z3="7.88563534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.17856599" y3="-2.09895193" z3="8.49772465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.20709802" y3="-1.20241377" z3="6.96744226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.8878,-1.2616,2.0689;-4.9296,-2.2984,2.4454;-5.0329,-1.3038,.976;-5.7446,-.7126,2.5001;-3.5664,-.5793,2.419;-3.5269,.4076,1.9244;-2.7264,-1.1648,2.0002;-3.3361,-.3758,3.9195;-4.1487,.2549,4.327;-2.3993,.1928,4.0623;-3.2522,-1.6795,4.7077;-2.5265,-2.3682,4.236;-4.2158,-2.2233,4.6863;-2.8487,-1.5832,6.1556;-1.9095,-.1773,8.06;-1.7781,-1.1168,8.6204;-2.3594,.5422,8.7652;-.5502,.3918,7.6235;.0305,.6302,8.5332;-.7182,1.3589,7.1133;.2845,-.505,6.7049;1.2227,.0309,6.4661;-.2426,-.6339,5.7403;.6284,-1.8891,7.2668;1.2626,-2.4108,6.5271;-.2911,-2.4933,7.353;1.3505,-1.8579,8.6124;.7024,-1.4657,9.4159;1.6668,-2.8711,8.914;2.2536,-1.2215,8.5699;-2.6678,-2.721,6.7511;-3.2761,-2.6489,7.6836;-2.8416,-.3975,6.8901;-3.0761,.5077,6.3214;-6.0045,2.4796,8.7278;-7.0164,2.1118,8.9742;-6.1159,3.421,8.1635;-5.4948,2.7154,9.6787;-5.2185,1.4435,7.9279;-5.745,1.2303,6.9781;-4.2395,1.87,7.6488;-5.0104,.1413,8.6956;-5.973,-.1719,9.1478;-4.3148,.2691,9.5417;-4.5886,-1.0661,7.8856;-4.1786,-2.099,8.4977;-5.2071,-1.2024,6.9674;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.266139393513</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">0.000314892684 0.000047190639 0.027926035247 0.008414483698</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">-0.114149619 0.000083228 0.000087261 0.000148807 0.000235895 0.000391231 0.000569733 0.000748301 0.001047508 0.001209840 0.001491878 0.002328930 0.002687832 0.002945481 0.003742953 0.004496303 0.005333965 0.005937960 0.006350769 0.007798831 0.008993805 0.010920205 0.012032057 0.015577648 0.016987954 0.020143066 0.021445765 0.024756442 0.029165499 0.029880852 0.031882501 0.032905447 0.037049734 0.039038296 0.040261452 0.040810544 0.042826138 0.046129514 0.047225176 0.048257172 0.051067783 0.051512804 0.051986096 0.053836426 0.054000453 0.055826078 0.056025655 0.057793833 0.058767843 0.059484555 0.066442425 0.067382312 0.070287037 0.072465824 0.076631748 0.077200423 0.078104024 0.078986169 0.081041944 0.081605878 0.092127146 0.095692068 0.099552985 0.103174131 0.104954964 0.111668992 0.112539257 0.113618480 0.114728141 0.117022212 0.122342462 0.123180464 0.129445784 0.133745922 0.138685608 0.141469576 0.143491340 0.156165674 0.160059170 0.168584828 0.170414026 0.172360034 0.178559639 0.185704362 0.188821005 0.205030193 0.211122462 0.214912895 0.221335505 0.239761639 0.254878341 0.278335179 0.312834941 0.319693605 0.360102079 0.370300399 0.393058943 0.431273204 0.468743648 0.507639604 0.549922125 0.580113806 0.607687959 0.611269262 0.649434494 0.705863652 0.759497802 0.763293691 0.765607424 0.769645753 0.772177761 0.776034820 0.778427390 0.791962010 0.796204272 0.799227544 0.807594301 0.811768642 0.822806515 0.834513045 0.847066784 0.855261295 0.861020949 0.866780176 0.868338416 0.896701921 0.904677783 0.907800873 0.918236756 0.921021118 0.926153453 0.943183553 1.041887950 1.084089442 1.271385842</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.90646658" y3="-1.26145721" z3="2.08088339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.94089839" y3="-2.29959235" z3="2.45445661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.06087493" y3="-1.30086077" z3="0.98910744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.76177418" y3="-0.71723341" z3="2.52110964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.58491884" y3="-0.57475058" z3="2.42158205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.5536814" y3="0.41352074" z3="1.92906956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.7460305" y3="-1.15574286" z3="1.99440692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.34319874" y3="-0.3736264" z3="3.92064474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.15656637" y3="0.25083074" z3="4.33644851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.40888819" y3="0.20052718" z3="4.05734797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.24495909" y3="-1.67876917" z3="4.70483987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.51366465" y3="-2.35913096" z3="4.22929966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.20337952" y3="-2.23181702" z3="4.68396199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.84041223" y3="-1.58328653" z3="6.15250714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.90545987" y3="-0.17950602" z3="8.06081008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.774772" y3="-1.12011321" z3="8.61938053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35874593" y3="0.53771188" z3="8.76625612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.54534424" y3="0.39221838" z3="7.63083244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.03168161" y3="0.62839012" z3="8.54351828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.71230163" y3="1.36069263" z3="7.12295928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29373452" y3="-0.50112288" z3="6.71303128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.23339522" y3="0.03559619" z3="6.48126042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.22857046" y3="-0.62595374" z3="5.74522043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.63429931" y3="-1.88759479" z3="7.27119828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.27458972" y3="-2.40538218" z3="6.53403317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.2855612" y3="-2.49274812" z3="7.34754591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.34582547" y3="-1.86237165" z3="8.62266255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.69102271" y3="-1.47465494" z3="9.42284676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.66042523" y3="-2.87685913" z3="8.92190474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24890551" y3="-1.22517384" z3="8.59063019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.65983342" y3="-2.72129879" z3="6.74750689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.27163172" y3="-2.65014392" z3="7.67845868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.83367069" y3="-0.3981399" z3="6.88783467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.0666145" y3="0.5076745" z3="6.31949226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.00206629" y3="2.47859785" z3="8.71486262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.01526543" y3="2.11128183" z3="8.9561898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.11021721" y3="3.42054336" z3="8.15079735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.49667941" y3="2.71336122" z3="9.6683966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.21281825" y3="1.44281542" z3="7.91783976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.73498738" y3="1.23057922" z3="6.96544337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.23235343" y3="1.86912215" z3="7.64359346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.00869066" y3="0.13993603" z3="8.68540404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.97331199" y3="-0.17314379" z3="9.13343689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31656363" y3="0.26667658" z3="9.53452725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.584088" y3="-1.06696044" z3="7.87617981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.17634297" y3="-2.10044067" z3="8.48938274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.1997594" y3="-1.20286346" z3="6.9562497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.9065,-1.2615,2.0809;-4.9409,-2.2996,2.4545;-5.0609,-1.3009,.9891;-5.7618,-.7172,2.5211;-3.5849,-.5748,2.4216;-3.5537,.4135,1.9291;-2.746,-1.1557,1.9944;-3.3432,-.3736,3.9206;-4.1566,.2508,4.3364;-2.4089,.2005,4.0573;-3.245,-1.6788,4.7048;-2.5137,-2.3591,4.2293;-4.2034,-2.2318,4.684;-2.8404,-1.5833,6.1525;-1.9055,-.1795,8.0608;-1.7748,-1.1201,8.6194;-2.3587,.5377,8.7663;-.5453,.3922,7.6308;.0317,.6284,8.5435;-.7123,1.3607,7.123;.2937,-.5011,6.713;1.2334,.0356,6.4813;-.2286,-.626,5.7452;.6343,-1.8876,7.2712;1.2746,-2.4054,6.534;-.2856,-2.4927,7.3475;1.3458,-1.8624,8.6227;.691,-1.4747,9.4228;1.6604,-2.8769,8.9219;2.2489,-1.2252,8.5906;-2.6598,-2.7213,6.7475;-3.2716,-2.6501,7.6785;-2.8337,-.3981,6.8878;-3.0666,.5077,6.3195;-6.0021,2.4786,8.7149;-7.0153,2.1113,8.9562;-6.1102,3.4205,8.1508;-5.4967,2.7134,9.6684;-5.2128,1.4428,7.9178;-5.735,1.2306,6.9654;-4.2324,1.8691,7.6436;-5.0087,.1399,8.6854;-5.9733,-.1731,9.1334;-4.3166,.2667,9.5345;-4.5841,-1.067,7.8762;-4.1763,-2.1004,8.4894;-5.1998,-1.2029,6.9562;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.266148307250</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">0.000270948558 0.000047835354 0.028007879298 0.008411440172</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001660831868 0.001107221245</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.114149492 0.000065201 0.000085790 0.000148066 0.000237752 0.000413021 0.000569849 0.000747932 0.001047653 0.001209975 0.001492555 0.002328940 0.002687865 0.002945596 0.003743015 0.004496418 0.005334219 0.005937947 0.006350636 0.007798938 0.008993505 0.010920530 0.012031902 0.015577766 0.016987664 0.020143433 0.021445845 0.024756453 0.029165549 0.029880865 0.031882524 0.032905414 0.037049920 0.039038101 0.040261470 0.040810546 0.042826067 0.046129742 0.047225062 0.048257138 0.051067491 0.051512751 0.051986025 0.053836251 0.054000322 0.055825544 0.056025864 0.057793488 0.058767821 0.059484846 0.066441786 0.067382112 0.070286640 0.072465721 0.076631560 0.077200543 0.078103879 0.078985808 0.081041209 0.081605870 0.092127360 0.095692073 0.099552991 0.103174355 0.104954898 0.111668940 0.112539273 0.113618274 0.114728128 0.117022355 0.122342618 0.123180347 0.129445395 0.133746050 0.138685591 0.141469543 0.143490579 0.156165647 0.160059153 0.168584264 0.170413896 0.172359918 0.178559935 0.185704257 0.188821157 0.205030326 0.211120569 0.214913879 0.221334163 0.239761097 0.254875812 0.278335433 0.312834793 0.319694662 0.360102156 0.370300634 0.393059064 0.431273311 0.468743615 0.507639899 0.549922113 0.580113875 0.607687952 0.611269277 0.649434369 0.705863696 0.759498022 0.763293645 0.765607466 0.769645652 0.772177700 0.776034860 0.778427370 0.791962026 0.796204668 0.799227572 0.807594266 0.811768833 0.822806462 0.834513187 0.847066693 0.855261364 0.861020984 0.866779979 0.868338426 0.896701895 0.904677681 0.907800672 0.918237731 0.921021440 0.926153328 0.943183468 1.041888311 1.084094326 1.271386765</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.92528828" y3="-1.26017923" z3="2.09269653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.95198872" y3="-2.29978454" z3="2.46282913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.08888281" y3="-1.29645905" z3="1.00211837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.77926471" y3="-0.72135534" z3="2.54216392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.60395533" y3="-0.56853971" z3="2.42451199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.58138294" y3="0.42131471" z3="1.93466765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.76595999" y3="-1.14440189" z3="1.98865547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.35105156" y3="-0.37048122" z3="3.92220889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.16538861" y3="0.24707121" z3="4.34648773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41957817" y3="0.20965714" z3="4.05317799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.2379466" y3="-1.67726759" z3="4.70157397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.50025199" y3="-2.34823479" z3="4.22241828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.19048373" y3="-2.24020727" z3="4.68003563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.83322106" y3="-1.5832188" z3="6.14929322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.90251213" y3="-0.18311131" z3="8.06268212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.77384051" y3="-1.12531395" z3="8.61912041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35869405" y3="0.53195067" z3="8.76849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.54081387" y3="0.39019212" z3="7.63946591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.0326363" y3="0.62421954" z3="8.55503431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.70603321" y3="1.35991885" z3="7.13334488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30179607" y3="-0.5008464" z3="6.72269225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.24175185" y3="0.03666739" z3="6.49485707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.2173408" y3="-0.62423479" z3="5.7532212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.64135575" y3="-1.88799351" z3="7.27932486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.28307349" y3="-2.40486776" z3="6.54307353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27821697" y3="-2.49295536" z3="7.35307276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.34996491" y3="-1.86466909" z3="8.63161298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.69364142" y3="-1.47824464" z3="9.4307973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.66448391" y3="-2.87939483" z3="8.92977211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25238792" y3="-1.22739336" z3="8.60220063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.65430104" y3="-2.72183026" z3="6.74375099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.27065203" y3="-2.65132361" z3="7.67281074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.82624917" y3="-0.39872371" z3="6.88547681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.05688599" y3="0.50823075" z3="6.31808717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.00126011" y3="2.47792624" z3="8.70034728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.01601531" y3="2.11081386" z3="8.93547161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.10575671" y3="3.4205088" z3="8.13664764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.50120286" y3="2.71147042" z3="9.65702546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.20789722" y3="1.44261094" z3="7.90675119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.72481397" y3="1.23142875" z3="6.95122107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.22577088" y3="1.86888479" z3="7.63839853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.00841293" y3="0.13892941" z3="8.67425556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.97534369" y3="-0.17360019" z3="9.11765779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31996376" y3="0.26437623" z3="9.52656299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.58145415" y3="-1.06776661" z3="7.8660484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.17695332" y3="-2.10198949" z3="8.47992698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.19354648" y3="-1.20244627" z3="6.94331052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.9253,-1.2602,2.0927;-4.952,-2.2998,2.4628;-5.0889,-1.2965,1.0021;-5.7793,-.7214,2.5422;-3.604,-.5685,2.4245;-3.5814,.4213,1.9347;-2.766,-1.1444,1.9887;-3.3511,-.3705,3.9222;-4.1654,.2471,4.3465;-2.4196,.2097,4.0532;-3.2379,-1.6773,4.7016;-2.5003,-2.3482,4.2224;-4.1905,-2.2402,4.68;-2.8332,-1.5832,6.1493;-1.9025,-.1831,8.0627;-1.7738,-1.1253,8.6191;-2.3587,.532,8.7685;-.5408,.3902,7.6395;.0326,.6242,8.555;-.706,1.3599,7.1333;.3018,-.5008,6.7227;1.2418,.0367,6.4949;-.2173,-.6242,5.7532;.6414,-1.888,7.2793;1.2831,-2.4049,6.5431;-.2782,-2.493,7.3531;1.35,-1.8647,8.6316;.6936,-1.4782,9.4308;1.6645,-2.8794,8.9298;2.2524,-1.2274,8.6022;-2.6543,-2.7218,6.7438;-3.2707,-2.6513,7.6728;-2.8262,-.3987,6.8855;-3.0569,.5082,6.3181;-6.0013,2.4779,8.7003;-7.016,2.1108,8.9355;-6.1058,3.4205,8.1366;-5.5012,2.7115,9.657;-5.2079,1.4426,7.9068;-5.7248,1.2314,6.9512;-4.2258,1.8689,7.6384;-5.0084,.1389,8.6743;-5.9753,-.1736,9.1177;-4.32,.2644,9.5266;-4.5815,-1.0678,7.866;-4.177,-2.102,8.4799;-5.1935,-1.2024,6.9433;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.266153156476</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">0.000500210728 0.000103113182 0.025765766727 0.008430781410</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">-0.114149410 -0.000014562 0.000091536 0.000148635 0.000234808 0.000495634 0.000585267 0.000753500 0.001048138 0.001210162 0.001492917 0.002329097 0.002688294 0.002945532 0.003743361 0.004497418 0.005335962 0.005937946 0.006350793 0.007799605 0.008993525 0.010920837 0.012031763 0.015577831 0.016987758 0.020143734 0.021445940 0.024756443 0.029165697 0.029880864 0.031882880 0.032905340 0.037050011 0.039037848 0.040261506 0.040810725 0.042825875 0.046130291 0.047224778 0.048257323 0.051067520 0.051513042 0.051986175 0.053836358 0.053999937 0.055825985 0.056030676 0.057793301 0.058772593 0.059486068 0.066441904 0.067382227 0.070286179 0.072465678 0.076631950 0.077200999 0.078103884 0.078986354 0.081040543 0.081605862 0.092127576 0.095692049 0.099552993 0.103174674 0.104955092 0.111669013 0.112539576 0.113619173 0.114728155 0.117022561 0.122342796 0.123180162 0.129444999 0.133745965 0.138685840 0.141469563 0.143489637 0.156165659 0.160060618 0.168584223 0.170413691 0.172361375 0.178560317 0.185705804 0.188824033 0.205032395 0.211145439 0.214915775 0.221334173 0.239763346 0.254876050 0.278338458 0.312834630 0.319705823 0.360105002 0.370305760 0.393059931 0.431273452 0.468743742 0.507639903 0.549922261 0.580114746 0.607688625 0.611269247 0.649434830 0.705863906 0.759498351 0.763294447 0.765607533 0.769647340 0.772178201 0.776034883 0.778427654 0.791962191 0.796204883 0.799229995 0.807594397 0.811768845 0.822806618 0.834517534 0.847067697 0.855261708 0.861020990 0.866779862 0.868341866 0.896701999 0.904677863 0.907800644 0.918248189 0.921024350 0.926156174 0.943183198 1.041888885 1.084102032 1.271388666</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.93893402" y3="-1.26186061" z3="2.10411852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.95818946" y3="-2.30268483" z3="2.47126029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.10929872" y3="-1.29574419" z3="1.01464307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.79258597" y3="-0.72857361" z3="2.56053817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.61912503" y3="-0.5645361" z3="2.42946143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.60466031" y3="0.42668539" z3="1.94210323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.78106385" y3="-1.13504101" z3="1.98695864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.35804076" y3="-0.36883574" z3="3.92588396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.17372691" y3="0.24221413" z3="4.35684056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.42974798" y3="0.21712613" z3="4.05258626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.23172987" y3="-1.67679827" z3="4.70109815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.48895085" y3="-2.33966779" z3="4.21845196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.17915702" y3="-2.2481871" z3="4.67971256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.82577114" y3="-1.58337519" z3="6.14858386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89673701" y3="-0.1847594" z3="8.06378404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.76697057" y3="-1.12815511" z3="8.61768706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3552588" y3="0.52762862" z3="8.77074815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.53557467" y3="0.39196557" z3="7.6447905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.0357016" y3="0.62342469" z3="8.56216841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.70124251" y3="1.3633563" z3="7.14209363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.31052505" y3="-0.49420606" z3="6.72633999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.25232544" y3="0.04456275" z3="6.50704005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.20382172" y3="-0.6109468" z3="5.75287053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.64578312" y3="-1.8858402" z3="7.27594518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.2980508" y3="-2.39454439" z3="6.54223064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27457338" y3="-2.49422849" z3="7.3327641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.33756796" y3="-1.87283357" z3="8.6392602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.66945232" y3="-1.49586276" z3="9.4344103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.65023262" y3="-2.88986526" z3="8.93248526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24003197" y3="-1.23219737" z3="8.6279664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.64699397" y3="-2.72207834" z3="6.74286342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.26525944" y3="-2.65172881" z3="7.67107426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.81815004" y3="-0.39906613" z3="6.88514505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.04781882" y3="0.50827745" z3="6.31811093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.00082136" y3="2.47710169" z3="8.68658119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.01654347" y3="2.10926008" z3="8.91628141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.10299353" y3="3.41920605" z3="8.12170512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.50630615" y3="2.71169266" z3="9.64586467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.20218492" y3="1.4420691" z3="7.89793929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7138674" y3="1.22969084" z3="6.93985799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.21915033" y3="1.86919295" z3="7.63437856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.00512813" y3="0.13904081" z3="8.66718125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.97340698" y3="-0.1731115" z3="9.10789022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31923637" y3="0.26510581" z3="9.52142202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.57584487" y3="-1.06806557" z3="7.86078858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.17243201" y3="-2.10203289" z3="8.47626739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.18585659" y3="-1.20343668" z3="6.93717537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.9389,-1.2619,2.1041;-4.9582,-2.3027,2.4713;-5.1093,-1.2957,1.0146;-5.7926,-.7286,2.5605;-3.6191,-.5645,2.4295;-3.6047,.4267,1.9421;-2.7811,-1.135,1.987;-3.358,-.3688,3.9259;-4.1737,.2422,4.3568;-2.4297,.2171,4.0526;-3.2317,-1.6768,4.7011;-2.489,-2.3397,4.2185;-4.1792,-2.2482,4.6797;-2.8258,-1.5834,6.1486;-1.8967,-.1848,8.0638;-1.767,-1.1282,8.6177;-2.3553,.5276,8.7707;-.5356,.392,7.6448;.0357,.6234,8.5622;-.7012,1.3634,7.1421;.3105,-.4942,6.7263;1.2523,.0446,6.507;-.2038,-.6109,5.7529;.6458,-1.8858,7.2759;1.2981,-2.3945,6.5422;-.2746,-2.4942,7.3328;1.3376,-1.8728,8.6393;.6695,-1.4959,9.4344;1.6502,-2.8899,8.9325;2.24,-1.2322,8.628;-2.647,-2.7221,6.7429;-3.2653,-2.6517,7.6711;-2.8182,-.3991,6.8851;-3.0478,.5083,6.3181;-6.0008,2.4771,8.6866;-7.0165,2.1093,8.9163;-6.103,3.4192,8.1217;-5.5063,2.7117,9.6459;-5.2022,1.4421,7.8979;-5.7139,1.2297,6.9399;-4.2192,1.8692,7.6344;-5.0051,.139,8.6672;-5.9734,-.1731,9.1079;-4.3192,.2651,9.5214;-4.5758,-1.0681,7.8608;-4.1724,-2.102,8.4763;-5.1859,-1.2034,6.9372;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.266150967888</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">0.000984100729 0.000239962645 0.026904228762 0.008424892202</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">-0.114149545 -0.000273427 0.000096904 0.000148861 0.000247131 0.000551183 0.000694387 0.000994202 0.001049010 0.001213562 0.001497238 0.002328991 0.002696439 0.002945752 0.003749341 0.004506695 0.005352067 0.005938280 0.006355701 0.007802933 0.008997638 0.010920752 0.012031472 0.015577831 0.016987832 0.020144837 0.021445939 0.024756504 0.029165763 0.029880876 0.031884976 0.032905274 0.037050476 0.039037488 0.040261553 0.040811716 0.042825684 0.046131530 0.047224892 0.048259488 0.051070897 0.051514310 0.051987899 0.053836495 0.054000007 0.055830942 0.056061534 0.057796553 0.058811325 0.059490036 0.066449373 0.067383712 0.070287031 0.072466126 0.076635176 0.077208299 0.078106443 0.078993148 0.081043721 0.081605901 0.092127864 0.095692334 0.099552995 0.103176110 0.104957667 0.111670017 0.112540947 0.113630153 0.114728306 0.117022546 0.122342739 0.123180345 0.129445056 0.133745915 0.138686971 0.141469567 0.143488506 0.156165921 0.160070737 0.168587354 0.170414534 0.172374092 0.178561615 0.185713187 0.188831317 0.205048504 0.211293972 0.215004548 0.221372108 0.239799605 0.254876626 0.278343436 0.312834507 0.319819726 0.360121960 0.370343280 0.393065969 0.431275806 0.468743989 0.507641290 0.549922460 0.580114923 0.607689234 0.611269531 0.649434368 0.705863796 0.759501072 0.763296892 0.765607562 0.769666247 0.772183257 0.776034891 0.778427607 0.791962396 0.796207209 0.799241085 0.807594467 0.811769427 0.822806805 0.834548965 0.847068100 0.855264750 0.861021104 0.866786123 0.868387253 0.896701925 0.904681844 0.907801848 0.918308743 0.921064026 0.926167285 0.943183718 1.041890444 1.084118822 1.271389613</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.95593522" y3="-1.26091992" z3="2.11551825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.9665107" y3="-2.3030555" z3="2.47944147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.13583995" y3="-1.29213141" z3="1.02722643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.80856787" y3="-0.73374627" z3="2.58134408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.63671079" y3="-0.55750274" z3="2.43161914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.63156454" y3="0.435033" z3="1.94656675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.79924206" y3="-1.12242386" z3="1.98055136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.36439695" y3="-0.36412099" z3="3.92671265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.18062966" y3="0.24060977" z3="4.36577736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.4385642" y3="0.22727625" z3="4.04760871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.22432929" y3="-1.67332272" z3="4.69745414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.47586851" y3="-2.32743542" z3="4.2114883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.16626624" y3="-2.25362251" z3="4.67530905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81855071" y3="-1.58171644" z3="6.14506758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89468131" y3="-0.18644041" z3="8.06600915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.76843069" y3="-1.13077147" z3="8.61928599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35594845" y3="0.52509283" z3="8.77210996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.53074329" y3="0.38971007" z3="7.65387993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.03730693" y3="0.61831377" z3="8.5742969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.69287567" y3="1.36237248" z3="7.15232619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.31688786" y3="-0.49664013" z3="6.73741019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.25974337" y3="0.04013103" z3="6.52025731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.19542218" y3="-0.61217648" z3="5.76345342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.6488036" y3="-1.88818974" z3="7.28769311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.29452988" y3="-2.40244498" z3="6.55397513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27226948" y3="-2.49043277" z3="7.35127391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.34690285" y3="-1.87528664" z3="8.64450674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.68562243" y3="-1.49174143" z3="9.44000201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.65664075" y3="-2.89254196" z3="8.9391054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25034481" y3="-1.24072192" z3="8.62548216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.64120817" y3="-2.72122909" z3="6.73812092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.26309938" y3="-2.65208666" z3="7.66508156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.81159628" y3="-0.39838268" z3="6.88290127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.03908516" y3="0.51004761" z3="6.31675092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.0027314" y3="2.47529166" z3="8.67218547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.01955565" y3="2.10670993" z3="8.89583416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.10219771" y3="3.41781529" z3="8.1074911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.51368082" y3="2.70933003" z3="9.63444014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.19916399" y3="1.44129228" z3="7.88722264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.70543794" y3="1.22929252" z3="6.92614568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.21491667" y3="1.86919583" z3="7.62941644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.00550566" y3="0.13777812" z3="8.65659075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.97566197" y3="-0.17471783" z3="9.09287539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.32324267" y3="0.26325179" z3="9.51385899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.57276582" y3="-1.06864445" z3="7.851221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.1716208" y3="-2.10305257" z3="8.46747571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.17944866" y3="-1.20370795" z3="6.92498693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.9559,-1.2609,2.1155;-4.9665,-2.3031,2.4794;-5.1358,-1.2921,1.0272;-5.8086,-.7337,2.5813;-3.6367,-.5575,2.4316;-3.6316,.435,1.9466;-2.7992,-1.1224,1.9806;-3.3644,-.3641,3.9267;-4.1806,.2406,4.3658;-2.4386,.2273,4.0476;-3.2243,-1.6733,4.6975;-2.4759,-2.3274,4.2115;-4.1663,-2.2536,4.6753;-2.8186,-1.5817,6.1451;-1.8947,-.1864,8.066;-1.7684,-1.1308,8.6193;-2.3559,.5251,8.7721;-.5307,.3897,7.6539;.0373,.6183,8.5743;-.6929,1.3624,7.1523;.3169,-.4966,6.7374;1.2597,.0401,6.5203;-.1954,-.6122,5.7635;.6488,-1.8882,7.2877;1.2945,-2.4024,6.554;-.2723,-2.4904,7.3513;1.3469,-1.8753,8.6445;.6856,-1.4917,9.44;1.6566,-2.8925,8.9391;2.2503,-1.2407,8.6255;-2.6412,-2.7212,6.7381;-3.2631,-2.6521,7.6651;-2.8116,-.3984,6.8829;-3.0391,.51,6.3168;-6.0027,2.4753,8.6722;-7.0196,2.1067,8.8958;-6.1022,3.4178,8.1075;-5.5137,2.7093,9.6344;-5.1992,1.4413,7.8872;-5.7054,1.2293,6.9261;-4.2149,1.8692,7.6294;-5.0055,.1378,8.6566;-5.9757,-.1747,9.0929;-4.3232,.2633,9.5139;-4.5728,-1.0686,7.8512;-4.1716,-2.1031,8.4675;-5.1794,-1.2037,6.925;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.266150618367</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">0.001291573379 0.000282302325 0.025439492320 0.008443095827</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">-0.114149651 -0.000195229 0.000096930 0.000149269 0.000247084 0.000550681 0.000691118 0.001048296 0.001089360 0.001249375 0.001534379 0.002330441 0.002714539 0.002948084 0.003760382 0.004534979 0.005396488 0.005940527 0.006370100 0.007813429 0.009005731 0.010921896 0.012031810 0.015577788 0.016988899 0.020145497 0.021445936 0.024757377 0.029165712 0.029880901 0.031887593 0.032905521 0.037050235 0.039037283 0.040261620 0.040813072 0.042825857 0.046132857 0.047224417 0.048264599 0.051078716 0.051516628 0.051993154 0.053839955 0.053999455 0.055837252 0.056092523 0.057802968 0.058884144 0.059498070 0.066469162 0.067388216 0.070286969 0.072471793 0.076649698 0.077225303 0.078113201 0.079009405 0.081057004 0.081605945 0.092127863 0.095692590 0.099553026 0.103176830 0.104963434 0.111672669 0.112542811 0.113664140 0.114729733 0.117022641 0.122342709 0.123181458 0.129447377 0.133745819 0.138687325 0.141469566 0.143487232 0.156166030 0.160079999 0.168599990 0.170418497 0.172401643 0.178563167 0.185731728 0.188848072 0.205073121 0.211633274 0.215094457 0.221422118 0.239852541 0.254925432 0.278366651 0.312835097 0.319983805 0.360170527 0.370429495 0.393077167 0.431292283 0.468744098 0.507642411 0.549922746 0.580118561 0.607693108 0.611269461 0.649439543 0.705865321 0.759501705 0.763303795 0.765608772 0.769709230 0.772183835 0.776035492 0.778427598 0.791964030 0.796207390 0.799279313 0.807594819 0.811769519 0.822807084 0.834609523 0.847076641 0.855276069 0.861021474 0.866808978 0.868519720 0.896702287 0.904681817 0.907821518 0.918410323 0.921122500 0.926199097 0.943187638 1.041892848 1.084122799 1.271390048</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.97359967" y3="-1.25760749" z3="2.12704299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.9785678" y3="-2.30065278" z3="2.48786988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.16036174" y3="-1.28657256" z3="1.04016896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.82459371" y3="-0.73443955" z3="2.59972836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.65508345" y3="-0.55057657" z3="2.43638706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.65700403" y3="0.4433683" z3="1.95464744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.81888172" y3="-1.11101167" z3="1.97780586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.37342467" y3="-0.36050724" z3="3.92987633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.19044359" y3="0.23738618" z3="4.37659361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.45091197" y3="0.23657629" z3="4.04636213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.21948167" y3="-1.67121514" z3="4.69521938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.46555859" y3="-2.31609571" z3="4.20528069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.15570512" y3="-2.2604387" z3="4.67240452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8124672" y3="-1.58113331" z3="6.14272577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88963714" y3="-0.1893249" z3="8.06631081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.76521034" y3="-1.13450497" z3="8.61844747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35157976" y3="0.52176893" z3="8.77226257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.52475146" y3="0.38635955" z3="7.65800109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.04049804" y3="0.61504854" z3="8.57965942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.68587248" y3="1.35886843" z3="7.15634869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.326795" y3="-0.49851183" z3="6.74337384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.26923431" y3="0.0403098" z3="6.52954217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18228352" y3="-0.61448256" z3="5.7677608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.6598869" y3="-1.89015381" z3="7.29230479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.3140951" y3="-2.39858814" z3="6.56007004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.26089877" y3="-2.49762392" z3="7.34540309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.34747062" y3="-1.87941741" z3="8.65692262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.67796081" y3="-1.50175979" z3="9.45047729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.65749802" y3="-2.89704701" z3="8.94973707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25120778" y3="-1.24109075" z3="8.64911963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.63555471" y3="-2.72103416" z3="6.73522276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.25955238" y3="-2.65220871" z3="7.66132168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.80434975" y3="-0.39832359" z3="6.88157073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.03046327" y3="0.51107848" z3="6.31654431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.00630314" y3="2.47371481" z3="8.6560957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.0237394" y3="2.10346803" z3="8.87405967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.10422572" y3="3.41567351" z3="8.09024148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.52330812" y3="2.70929041" z3="9.62100913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.19636024" y3="1.44068153" z3="7.87635771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.69717562" y3="1.22683529" z3="6.91284136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.21172241" y3="1.87040661" z3="7.62328198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.00385516" y3="0.1381418" z3="8.64771202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.97497276" y3="-0.17445803" z3="9.08171178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.32388479" y3="0.26497329" z3="9.50653484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.56859723" y3="-1.06875586" z3="7.84432246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.16888112" y3="-2.10297858" z3="8.46187007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.17286638" y3="-1.20409778" z3="6.91679981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.9736,-1.2576,2.127;-4.9786,-2.3007,2.4879;-5.1604,-1.2866,1.0402;-5.8246,-.7344,2.5997;-3.6551,-.5506,2.4364;-3.657,.4434,1.9546;-2.8189,-1.111,1.9778;-3.3734,-.3605,3.9299;-4.1904,.2374,4.3766;-2.4509,.2366,4.0464;-3.2195,-1.6712,4.6952;-2.4656,-2.3161,4.2053;-4.1557,-2.2604,4.6724;-2.8125,-1.5811,6.1427;-1.8896,-.1893,8.0663;-1.7652,-1.1345,8.6184;-2.3516,.5218,8.7723;-.5248,.3864,7.658;.0405,.615,8.5797;-.6859,1.3589,7.1563;.3268,-.4985,6.7434;1.2692,.0403,6.5295;-.1823,-.6145,5.7678;.6599,-1.8902,7.2923;1.3141,-2.3986,6.5601;-.2609,-2.4976,7.3454;1.3475,-1.8794,8.6569;.678,-1.5018,9.4505;1.6575,-2.897,8.9497;2.2512,-1.2411,8.6491;-2.6356,-2.721,6.7352;-3.2596,-2.6522,7.6613;-2.8043,-.3983,6.8816;-3.0305,.5111,6.3165;-6.0063,2.4737,8.6561;-7.0237,2.1035,8.8741;-6.1042,3.4157,8.0902;-5.5233,2.7093,9.621;-5.1964,1.4407,7.8764;-5.6972,1.2268,6.9128;-4.2117,1.8704,7.6233;-5.0039,.1381,8.6477;-5.975,-.1745,9.0817;-4.3239,.265,9.5065;-4.5686,-1.0688,7.8443;-4.1689,-2.103,8.4619;-5.1729,-1.2041,6.9168;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.266151210407</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">0.000854722205 0.000188875710 0.027671939217 0.008467579277</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">-0.114149618 -0.000094212 0.000097086 0.000149311 0.000248975 0.000552425 0.000695960 0.001049079 0.001091329 0.001271447 0.001569849 0.002331820 0.002728108 0.002951184 0.003770018 0.004570913 0.005445434 0.005947059 0.006381129 0.007824437 0.009019502 0.010926668 0.012033970 0.015577846 0.016988976 0.020146583 0.021445916 0.024760280 0.029166643 0.029880903 0.031887641 0.032905774 0.037050136 0.039037132 0.040261589 0.040812866 0.042825546 0.046133157 0.047224192 0.048266527 0.051083149 0.051517837 0.052002149 0.053840744 0.053999596 0.055837022 0.056091316 0.057810295 0.058923930 0.059503412 0.066475957 0.067388809 0.070286981 0.072484693 0.076662266 0.077244510 0.078121763 0.079012026 0.081057523 0.081605980 0.092127844 0.095692703 0.099553480 0.103176855 0.104964913 0.111674050 0.112542950 0.113697431 0.114730613 0.117022815 0.122343057 0.123182696 0.129450792 0.133746292 0.138687614 0.141469762 0.143486212 0.156166092 0.160079578 0.168625106 0.170441123 0.172418991 0.178576597 0.185740901 0.188849035 0.205083881 0.211716612 0.215142358 0.221440740 0.239860081 0.254922305 0.278369338 0.312834848 0.320065690 0.360213300 0.370491941 0.393090957 0.431309579 0.468745303 0.507648102 0.549922735 0.580119237 0.607693847 0.611271197 0.649442697 0.705865342 0.759501761 0.763314872 0.765615582 0.769739199 0.772190112 0.776035733 0.778428502 0.791964626 0.796207898 0.799295151 0.807619434 0.811769489 0.822807601 0.834647475 0.847077197 0.855285706 0.861021561 0.866832891 0.868653158 0.896702169 0.904690173 0.907858590 0.918465253 0.921181936 0.926204273 0.943187351 1.041899109 1.084125180 1.271391504</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.95551263" y3="-1.25942143" z3="2.11474955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.96804855" y3="-2.30122621" z3="2.47899482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.13399287" y3="-1.29109695" z3="1.02652916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.80770089" y3="-0.73079965" z3="2.57910055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.6360905" y3="-0.55762187" z3="2.43211325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.62933209" y3="0.43478648" z3="1.94728737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.79911891" y3="-1.12353203" z3="1.98184248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.36488212" y3="-0.36440711" z3="3.92711981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.18091266" y3="0.24069622" z3="4.36559448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.43909965" y3="0.22653153" z3="4.04879145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.22585076" y3="-1.67357137" z3="4.69772172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.47794108" y3="-2.32806612" z3="4.21175421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.16805671" y3="-2.2531417" z3="4.67548882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81967123" y3="-1.58193366" z3="6.14528793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89422035" y3="-0.18677863" z3="8.06510835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.76781661" y3="-1.13091614" z3="8.61860563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35440463" y3="0.52540062" z3="8.77117161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.5306957" y3="0.38866037" z3="7.65156879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.03757213" y3="0.61878732" z3="8.57116046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.69347532" y3="1.36047954" z3="7.14890627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.31755322" y3="-0.49790725" z3="6.73562562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.25953338" y3="0.04021303" z3="6.51767352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.19484805" y3="-0.6153035" z3="5.76182214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.65190237" y3="-1.88867433" z3="7.28640877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.30171645" y3="-2.39995644" z3="6.55288147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.26869005" y3="-2.49471309" z3="7.34610029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.34624009" y3="-1.87478542" z3="8.64692479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.68114079" y3="-1.49429204" z3="9.44218084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.65735754" y3="-2.89171382" z3="8.94121137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24955596" y3="-1.23715762" z3="8.63220778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.64194792" y3="-2.72133061" z3="6.7385133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.26315136" y3="-2.6519244" z3="7.66569673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.81211829" y3="-0.39848079" z3="6.88309219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.03995031" y3="0.50993491" z3="6.31708451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.00377527" y3="2.47531179" z3="8.67251236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.02029713" y3="2.10637143" z3="8.89671873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.10392704" y3="3.41753892" z3="8.10748236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.51450731" y3="2.71002114" z3="9.63442987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.20005431" y3="1.44134416" z3="7.88767806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.70673884" y3="1.22861651" z3="6.92703813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.21623906" y3="1.86964816" z3="7.62910375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.0052578" y3="0.13830305" z3="8.65753975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.97493467" y3="-0.17422444" z3="9.09481335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.32230395" y3="0.26448125" z3="9.51410115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.57297012" y3="-1.06846812" z3="7.85235519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.17141423" y3="-2.10267256" z3="8.46862257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.18010701" y3="-1.20367183" z3="6.92663654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.9555,-1.2594,2.1147;-4.968,-2.3012,2.479;-5.134,-1.2911,1.0265;-5.8077,-.7308,2.5791;-3.6361,-.5576,2.4321;-3.6293,.4348,1.9473;-2.7991,-1.1235,1.9818;-3.3649,-.3644,3.9271;-4.1809,.2407,4.3656;-2.4391,.2265,4.0488;-3.2259,-1.6736,4.6977;-2.4779,-2.3281,4.2118;-4.1681,-2.2531,4.6755;-2.8197,-1.5819,6.1453;-1.8942,-.1868,8.0651;-1.7678,-1.1309,8.6186;-2.3544,.5254,8.7712;-.5307,.3887,7.6516;.0376,.6188,8.5712;-.6935,1.3605,7.1489;.3176,-.4979,6.7356;1.2595,.0402,6.5177;-.1948,-.6153,5.7618;.6519,-1.8887,7.2864;1.3017,-2.4,6.5529;-.2687,-2.4947,7.3461;1.3462,-1.8748,8.6469;.6811,-1.4943,9.4422;1.6574,-2.8917,8.9412;2.2496,-1.2372,8.6322;-2.6419,-2.7213,6.7385;-3.2632,-2.6519,7.6657;-2.8121,-.3985,6.8831;-3.04,.5099,6.3171;-6.0038,2.4753,8.6725;-7.0203,2.1064,8.8967;-6.1039,3.4175,8.1075;-5.5145,2.71,9.6344;-5.2001,1.4413,7.8877;-5.7067,1.2286,6.927;-4.2162,1.8696,7.6291;-5.0053,.1383,8.6575;-5.9749,-.1742,9.0948;-4.3223,.2645,9.5141;-4.573,-1.0685,7.8524;-4.1714,-2.1027,8.4686;-5.1801,-1.2037,6.9266;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.266156366697</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">0.000225511168 0.000053111825 0.023157352199 0.008153764950</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001995466583 0.001330311055</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.114150361 -0.000173925 0.000076843 0.000146150 0.000242683 0.000551908 0.000637164 0.000807813 0.001050080 0.001247318 0.001443295 0.002326806 0.002712597 0.002955362 0.003782373 0.004627279 0.005520940 0.005973159 0.006411439 0.007863271 0.009083853 0.010952420 0.012047607 0.015578537 0.016997434 0.020149913 0.021446084 0.024776222 0.029171201 0.029880759 0.031883191 0.032911521 0.037053074 0.039045438 0.040261738 0.040809307 0.042824079 0.046135818 0.047228406 0.048277683 0.051103301 0.051521832 0.052043787 0.053860862 0.054000701 0.055827477 0.056042877 0.057833727 0.059056892 0.059535647 0.066490856 0.067388414 0.070288679 0.072554696 0.076721890 0.077319929 0.078165694 0.079007331 0.081048153 0.081607451 0.092127837 0.095692906 0.099556099 0.103176365 0.104966516 0.111679698 0.112542356 0.113822658 0.114736779 0.117025733 0.122345888 0.123185630 0.129471055 0.133747350 0.138689203 0.141470663 0.143488110 0.156166010 0.160073049 0.168723399 0.170515239 0.172479891 0.178651043 0.185786177 0.188858791 0.205112302 0.212028451 0.215183493 0.221447062 0.239849961 0.254952491 0.278404015 0.312835565 0.320236153 0.360371466 0.370685816 0.393123695 0.431375837 0.468749138 0.507656787 0.549923024 0.580120324 0.607700995 0.611280719 0.649490023 0.705869362 0.759502994 0.763350377 0.765645442 0.769808808 0.772230730 0.776037847 0.778429832 0.791967507 0.796218857 0.799346001 0.807715383 0.811773788 0.822810024 0.834739378 0.847091992 0.855313825 0.861022038 0.866885662 0.868970767 0.896703889 0.904732876 0.907970446 0.918591852 0.921318122 0.926221051 0.943188578 1.041907025 1.084131545 1.271394321</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.9599645" y3="-1.24737338" z3="2.11262416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.98011002" y3="-2.28868627" z3="2.47792711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.13932858" y3="-1.27862136" z3="1.02421099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.80805496" y3="-0.71180205" z3="2.57717731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.63500626" y3="-0.55532331" z3="2.42921104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.62110138" y3="0.43678849" z3="1.94401902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.80219667" y3="-1.12753345" z3="1.97880807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.36225111" y3="-0.36332825" z3="3.9243254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.17493472" y3="0.24625241" z3="4.36297576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.43320993" y3="0.22268498" z3="4.04564111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.22978672" y3="-1.67267309" z3="4.69566181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.48756954" y3="-2.33240476" z3="4.20840383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.17587317" y3="-2.24606175" z3="4.67674381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81914897" y3="-1.58118725" z3="6.14212695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88892421" y3="-0.18322677" z3="8.05765828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.76230367" y3="-1.12521658" z3="8.6146345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.34570983" y3="0.53290699" z3="8.76193168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.52572239" y3="0.38717875" z3="7.63723248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.04377167" y3="0.62481139" z3="8.55396021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.68806639" y3="1.35442011" z3="7.12590701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.32108758" y3="-0.5089779" z3="6.72982321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.26455358" y3="0.02548592" z3="6.5082942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.19045604" y3="-0.63379843" z3="5.75630248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.65310657" y3="-1.89486263" z3="7.29477692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.31097219" y3="-2.41042682" z3="6.57191784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.26638849" y3="-2.50187054" z3="7.35207059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.3350877" y3="-1.86765315" z3="8.6612153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.65899368" y3="-1.48821368" z3="9.44784149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.65243689" y3="-2.87962478" z3="8.96436872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.2321774" y3="-1.2223632" z3="8.64993119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.63807039" y3="-2.72030335" z3="6.73472852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.25407262" y3="-2.65112962" z3="7.66467269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.81118495" y3="-0.39776131" z3="6.87992907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.0426954" y3="0.51003031" z3="6.31451101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.00982049" y3="2.46836387" z3="8.67535481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.02258413" y3="2.09407983" z3="8.90714596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.11929303" y3="3.40768696" z3="8.1073895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.51626454" y3="2.70987395" z3="9.63334027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.20469132" y3="1.43632866" z3="7.8894257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7157551" y3="1.21758796" z3="6.93249104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.2248825" y3="1.86924299" z3="7.62366052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.99820403" y3="0.13676733" z3="8.66199976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.96311923" y3="-0.17895731" z3="9.10724298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.30977965" y3="0.26878888" z3="9.51323266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.56639107" y3="-1.06999125" z3="7.85651739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.15968374" y3="-2.1027168" z3="8.47222325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.17707156" y3="-1.20785342" z3="6.93376424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.96,-1.2474,2.1126;-4.9801,-2.2887,2.4779;-5.1393,-1.2786,1.0242;-5.8081,-.7118,2.5772;-3.635,-.5553,2.4292;-3.6211,.4368,1.944;-2.8022,-1.1275,1.9788;-3.3623,-.3633,3.9243;-4.1749,.2463,4.363;-2.4332,.2227,4.0456;-3.2298,-1.6727,4.6957;-2.4876,-2.3324,4.2084;-4.1759,-2.2461,4.6767;-2.8191,-1.5812,6.1421;-1.8889,-.1832,8.0577;-1.7623,-1.1252,8.6146;-2.3457,.5329,8.7619;-.5257,.3872,7.6372;.0438,.6248,8.554;-.6881,1.3544,7.1259;.3211,-.509,6.7298;1.2646,.0255,6.5083;-.1905,-.6338,5.7563;.6531,-1.8949,7.2948;1.311,-2.4104,6.5719;-.2664,-2.5019,7.3521;1.3351,-1.8677,8.6612;.659,-1.4882,9.4478;1.6524,-2.8796,8.9644;2.2322,-1.2224,8.6499;-2.6381,-2.7203,6.7347;-3.2541,-2.6511,7.6647;-2.8112,-.3978,6.8799;-3.0427,.51,6.3145;-6.0098,2.4684,8.6754;-7.0226,2.0941,8.9071;-6.1193,3.4077,8.1074;-5.5163,2.7099,9.6333;-5.2047,1.4363,7.8894;-5.7158,1.2176,6.9325;-4.2249,1.8692,7.6237;-4.9982,.1368,8.662;-5.9631,-.179,9.1072;-4.3098,.2688,9.5132;-4.5664,-1.07,7.8565;-4.1597,-2.1027,8.4722;-5.1771,-1.2079,6.9338;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.266151165865</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">0.000883913710 0.000164556025 0.021600988046 0.006916086460</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">-0.114150511 0.000011321 0.000083196 0.000169698 0.000244754 0.000554028 0.000687435 0.000907170 0.001053961 0.001247041 0.001461878 0.002327243 0.002713557 0.002955256 0.003782215 0.004630212 0.005522844 0.005978801 0.006411682 0.007866039 0.009086449 0.010955626 0.012052869 0.015578374 0.016998659 0.020149989 0.021446109 0.024777913 0.029173079 0.029880792 0.031885640 0.032912003 0.037054702 0.039045515 0.040261844 0.040812010 0.042824689 0.046136443 0.047228749 0.048278942 0.051105965 0.051522695 0.052045043 0.053860857 0.054000944 0.055828023 0.056044048 0.057837147 0.059056889 0.059535460 0.066494988 0.067392235 0.070296895 0.072555867 0.076723784 0.077333665 0.078175429 0.079022014 0.081062634 0.081607762 0.092128089 0.095692903 0.099556646 0.103176629 0.104966510 0.111680294 0.112542566 0.113822585 0.114737076 0.117025775 0.122346397 0.123186249 0.129475148 0.133747417 0.138707431 0.141470645 0.143492681 0.156166333 0.160078525 0.168724719 0.170515818 0.172480245 0.178652869 0.185787955 0.188862031 0.205112358 0.212033174 0.215185046 0.221459062 0.239855909 0.254991665 0.278406359 0.312837124 0.320236292 0.360374489 0.370687683 0.393125048 0.431377965 0.468762631 0.507663452 0.549924665 0.580123981 0.607701020 0.611284486 0.649490928 0.705876363 0.759503468 0.763350902 0.765649617 0.769817823 0.772231163 0.776038274 0.778436130 0.791967726 0.796219604 0.799348480 0.807836256 0.811776806 0.822815842 0.834759127 0.847098051 0.855313959 0.861030291 0.866895569 0.868994138 0.896706136 0.904767653 0.907973309 0.918594435 0.921318236 0.926228576 0.943206123 1.041915400 1.084182601 1.271420209</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.94811845" y3="-1.25795303" z3="2.10304377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.96476248" y3="-2.29892488" z3="2.47017401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.12211557" y3="-1.29181337" z3="1.01418845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.80094527" y3="-0.72596762" z3="2.5623155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.62806549" y3="-0.55879681" z3="2.42390227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.61680278" y3="0.43266605" z3="1.93663834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.79072673" y3="-1.12788744" z3="1.97830844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.36201176" y3="-0.3632826" z3="3.91949822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.17756411" y3="0.24583902" z3="4.35336284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.43437445" y3="0.22455239" z3="4.04331166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.2302418" y3="-1.67148406" z3="4.69380701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.48622241" y3="-2.33179896" z3="4.20943679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.17602281" y3="-2.24586324" z3="4.67372364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.82204902" y3="-1.57815151" z3="6.14069458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89515392" y3="-0.17748675" z3="8.05627938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.77158675" y3="-1.11749109" z3="8.61745359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35151592" y3="0.54234872" z3="8.75696694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.5300584" y3="0.38935642" z3="7.6359053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.03928537" y3="0.62793228" z3="8.55260022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.69048719" y3="1.35589292" z3="7.12260254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.31576369" y3="-0.50937217" z3="6.72974508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.2587041" y3="0.02399238" z3="6.50496169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.19745352" y3="-0.63681763" z3="5.7578009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.64725446" y3="-1.89442493" z3="7.29613825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.2965866" y3="-2.41507655" z3="6.56906787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27483682" y3="-2.49765347" z3="7.36093691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.34022876" y3="-1.8676674" z3="8.6569752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.67553916" y3="-1.47605419" z3="9.44659741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.64766567" y3="-2.88237925" z3="8.96347487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24600751" y3="-1.23351979" z3="8.63656983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.63945844" y3="-2.71686554" z3="6.73362111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.25686746" y3="-2.64904015" z3="7.6630069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.8167634" y3="-0.39440882" z3="6.8780157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.04979186" y3="0.51258341" z3="6.3117907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.00359502" y3="2.4707842" z3="8.69240533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.01691024" y3="2.09959289" z3="8.92729673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.11176211" y3="3.41309235" z3="8.12899049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.50454002" y3="2.70602903" z3="9.6492035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.20611491" y3="1.43879382" z3="7.89856795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.72208151" y3="1.22593515" z3="6.94288888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.22561006" y3="1.86892911" z3="7.63050994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.00176647" y3="0.13561533" z3="8.66557967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.96739444" y3="-0.18040515" z3="9.10929432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.3133369" y3="0.26308633" z3="9.51760308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.5710946" y3="-1.06911217" z3="7.85647264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.16389997" y3="-2.10286029" z3="8.46993066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.18241624" y3="-1.20512567" z3="6.93369273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.9481,-1.258,2.103;-4.9648,-2.2989,2.4702;-5.1221,-1.2918,1.0142;-5.8009,-.726,2.5623;-3.6281,-.5588,2.4239;-3.6168,.4327,1.9366;-2.7907,-1.1279,1.9783;-3.362,-.3633,3.9195;-4.1776,.2458,4.3534;-2.4344,.2246,4.0433;-3.2302,-1.6715,4.6938;-2.4862,-2.3318,4.2094;-4.176,-2.2459,4.6737;-2.822,-1.5782,6.1407;-1.8952,-.1775,8.0563;-1.7716,-1.1175,8.6175;-2.3515,.5423,8.757;-.5301,.3894,7.6359;.0393,.6279,8.5526;-.6905,1.3559,7.1226;.3158,-.5094,6.7297;1.2587,.024,6.505;-.1975,-.6368,5.7578;.6473,-1.8944,7.2961;1.2966,-2.4151,6.5691;-.2748,-2.4977,7.3609;1.3402,-1.8677,8.657;.6755,-1.4761,9.4466;1.6477,-2.8824,8.9635;2.246,-1.2335,8.6366;-2.6395,-2.7169,6.7336;-3.2569,-2.649,7.663;-2.8168,-.3944,6.878;-3.0498,.5126,6.3118;-6.0036,2.4708,8.6924;-7.0169,2.0996,8.9273;-6.1118,3.4131,8.129;-5.5045,2.706,9.6492;-5.2061,1.4388,7.8986;-5.7221,1.2259,6.9429;-4.2256,1.8689,7.6305;-5.0018,.1356,8.6656;-5.9674,-.1804,9.1093;-4.3133,.2631,9.5176;-4.5711,-1.0691,7.8565;-4.1639,-2.1029,8.4699;-5.1824,-1.2051,6.9337;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.266155138459</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">0.000665030674 0.000115727563 0.028716036763 0.008408501404</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">-0.114150463 -0.000036841 0.000084151 0.000168530 0.000244327 0.000554916 0.000697965 0.000892471 0.001076340 0.001249588 0.001485081 0.002326773 0.002712694 0.002955161 0.003781833 0.004635433 0.005530391 0.005989168 0.006412092 0.007870206 0.009094147 0.010959315 0.012062627 0.015578557 0.016999561 0.020151664 0.021446243 0.024781920 0.029174940 0.029880852 0.031889023 0.032911863 0.037053937 0.039045716 0.040262155 0.040815133 0.042829099 0.046136850 0.047228795 0.048278963 0.051107214 0.051522711 0.052048467 0.053863911 0.054001035 0.055827902 0.056044605 0.057848081 0.059059214 0.059535577 0.066494015 0.067391374 0.070305971 0.072563713 0.076723545 0.077337206 0.078182991 0.079018679 0.081058156 0.081608359 0.092128018 0.095693139 0.099556733 0.103176535 0.104966735 0.111680860 0.112542592 0.113822554 0.114737022 0.117025894 0.122346743 0.123186589 0.129475388 0.133747929 0.138735160 0.141470579 0.143500870 0.156166138 0.160077957 0.168725127 0.170516227 0.172482120 0.178652663 0.185787611 0.188861996 0.205112567 0.212036459 0.215186428 0.221458439 0.239857545 0.254990306 0.278408444 0.312837191 0.320238396 0.360378116 0.370692645 0.393127686 0.431380440 0.468766642 0.507667288 0.549924648 0.580131570 0.607701230 0.611286289 0.649491863 0.705883604 0.759503390 0.763354475 0.765649606 0.769820960 0.772232794 0.776038362 0.778437878 0.791967735 0.796219844 0.799348466 0.807899012 0.811776896 0.822815799 0.834768736 0.847105716 0.855314250 0.861034216 0.866896565 0.868997539 0.896706544 0.904782820 0.907973482 0.918613064 0.921320511 0.926232735 0.943206280 1.041915529 1.084183123 1.271421811</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.93379497" y3="-1.26848008" z3="2.09874466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.94628382" y3="-2.31020882" z3="2.46354558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.10409437" y3="-1.30109087" z3="1.00901301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.7910493" y3="-0.74170108" z3="2.55659951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.61833715" y3="-0.56361596" z3="2.42590698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.60903371" y3="0.42794908" z3="1.93929836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.77651532" y3="-1.12904523" z3="1.98376561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.3599008" y3="-0.36730677" z3="3.92286555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.17768344" y3="0.24156402" z3="4.35299003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.43332225" y3="0.22095791" z3="4.05096338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.23188031" y3="-1.6749603" z3="4.69769361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.48734202" y3="-2.33609553" z3="4.21564546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.17798865" y3="-2.24803377" z3="4.67468999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8281423" y3="-1.58183853" z3="6.14574825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.90059161" y3="-0.18487275" z3="8.06281662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.77296778" y3="-1.12859857" z3="8.6169257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35842084" y3="0.52827789" z3="8.76962365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.5379691" y3="0.38976983" z3="7.64469309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.03263668" y3="0.62161662" z3="8.56278201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.70141984" y3="1.3610215" z3="7.14055367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30729522" y3="-0.49930324" z3="6.72831026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.24897186" y3="0.03876634" z3="6.50656538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.20774624" y3="-0.6190768" z3="5.7555693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.64378181" y3="-1.88856221" z3="7.2826244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.28993647" y3="-2.40273094" z3="6.54789027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27580154" y3="-2.49450157" z3="7.35019479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.34522373" y3="-1.8678438" z3="8.63933383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.68323864" y3="-1.48658284" z3="9.43745349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.66135379" y3="-2.88244332" z3="8.93475883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24524183" y3="-1.22694245" z3="8.61629325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.6501507" y3="-2.72098659" z3="6.73952162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.2696272" y3="-2.65154356" z3="7.66697736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.82148369" y3="-0.39792765" z3="6.88300474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.05058" y3="0.50995705" z3="6.31645055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.99581052" y3="2.47955389" z3="8.69574606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.01205141" y3="2.11426609" z3="8.92734147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.09663138" y3="3.42369807" z3="8.13393586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.49774296" y3="2.70980468" z3="9.65426482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.20263533" y3="1.44419819" z3="7.90192002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7177786" y3="1.23582032" z3="6.94481767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.2191163" y3="1.86919779" z3="7.63663378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.00722263" y3="0.13867965" z3="8.66742938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.97585641" y3="-0.17318649" z3="9.10758464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.32087846" y3="0.26158124" z3="9.521801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.57975274" y3="-1.06728158" z3="7.85834551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.17769645" y3="-2.10279314" z3="8.4716735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.18986394" y3="-1.19978847" z3="6.9340453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.9338,-1.2685,2.0987;-4.9463,-2.3102,2.4635;-5.1041,-1.3011,1.009;-5.791,-.7417,2.5566;-3.6183,-.5636,2.4259;-3.609,.4279,1.9393;-2.7765,-1.129,1.9838;-3.3599,-.3673,3.9229;-4.1777,.2416,4.353;-2.4333,.221,4.051;-3.2319,-1.675,4.6977;-2.4873,-2.3361,4.2156;-4.178,-2.248,4.6747;-2.8281,-1.5818,6.1457;-1.9006,-.1849,8.0628;-1.773,-1.1286,8.6169;-2.3584,.5283,8.7696;-.538,.3898,7.6447;.0326,.6216,8.5628;-.7014,1.361,7.1406;.3073,-.4993,6.7283;1.249,.0388,6.5066;-.2077,-.6191,5.7556;.6438,-1.8886,7.2826;1.2899,-2.4027,6.5479;-.2758,-2.4945,7.3502;1.3452,-1.8678,8.6393;.6832,-1.4866,9.4375;1.6614,-2.8824,8.9348;2.2452,-1.2269,8.6163;-2.6502,-2.721,6.7395;-3.2696,-2.6515,7.667;-2.8215,-.3979,6.883;-3.0506,.51,6.3165;-5.9958,2.4796,8.6957;-7.0121,2.1143,8.9273;-6.0966,3.4237,8.1339;-5.4977,2.7098,9.6543;-5.2026,1.4442,7.9019;-5.7178,1.2358,6.9448;-4.2191,1.8692,7.6366;-5.0072,.1387,8.6674;-5.9759,-.1732,9.1076;-4.3209,.2616,9.5218;-4.5798,-1.0673,7.8583;-4.1777,-2.1028,8.4717;-5.1899,-1.1998,6.934;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.266153842454</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">0.000998947690 0.000174359611 0.031686168352 0.008508868089</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">-0.114150516 -0.000020450 0.000058380 0.000118277 0.000258176 0.000553661 0.000685357 0.000744709 0.001096449 0.001260761 0.001528962 0.002327469 0.002709006 0.002961221 0.003786015 0.004642188 0.005522994 0.006011665 0.006408496 0.007871403 0.009142896 0.010960746 0.012086412 0.015579215 0.017002036 0.020157838 0.021446190 0.024787872 0.029175084 0.029881016 0.031895107 0.032911916 0.037057298 0.039045901 0.040262328 0.040818518 0.042836713 0.046138244 0.047230423 0.048283493 0.051111804 0.051522607 0.052053203 0.053865359 0.054001101 0.055832655 0.056074150 0.057851578 0.059072564 0.059545362 0.066494651 0.067391920 0.070302809 0.072573701 0.076726313 0.077344350 0.078188351 0.079021368 0.081057882 0.081607729 0.092128549 0.095693683 0.099557341 0.103177910 0.104967573 0.111681299 0.112544511 0.113817695 0.114736985 0.117025921 0.122347202 0.123189782 0.129476358 0.133748831 0.138812952 0.141471035 0.143496579 0.156165956 0.160081626 0.168727327 0.170515665 0.172488218 0.178665742 0.185786958 0.188861795 0.205115601 0.212068875 0.215193057 0.221463920 0.239870237 0.254995210 0.278413797 0.312836877 0.320264877 0.360408944 0.370717161 0.393131376 0.431395385 0.468775158 0.507668589 0.549924775 0.580134385 0.607703703 0.611291498 0.649494481 0.705886589 0.759503779 0.763359516 0.765650240 0.769825039 0.772238454 0.776038186 0.778437869 0.791967662 0.796226753 0.799348828 0.808021856 0.811779269 0.822815677 0.834825150 0.847106182 0.855313713 0.861032790 0.866896832 0.869050666 0.896706484 0.904794760 0.908006518 0.918659364 0.921333950 0.926246173 0.943208436 1.041914736 1.084190800 1.271426846</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.95228762" y3="-1.25162467" z3="2.11032007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.97796999" y3="-2.29126766" z3="2.47989531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.12800377" y3="-1.28703582" z3="1.0216151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.79971599" y3="-0.71074139" z3="2.56955565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.62568016" y3="-0.56338421" z3="2.42815852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.60643276" y3="0.42682673" z3="1.93939447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.79399997" y3="-1.14057016" z3="1.98221076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.35609698" y3="-0.36713405" z3="3.92321223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.16724367" y3="0.24743788" z3="4.35753264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.42490637" y3="0.2152391" z3="4.04522133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.23123423" y3="-1.67469486" z3="4.69863029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.49157956" y3="-2.33955785" z3="4.21450494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.18005557" y3="-2.24341202" z3="4.67957226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.82225006" y3="-1.58178853" z3="6.14533575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89421325" y3="-0.18356026" z3="8.06199871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.76740549" y3="-1.12639994" z3="8.6177118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35271172" y3="0.53071139" z3="8.76710326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.53100277" y3="0.39015708" z3="7.64468989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.0384526" y3="0.6231695" z3="8.56301594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.69387331" y3="1.36046442" z3="7.1389118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.31591971" y3="-0.49991934" z3="6.73093483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.25832038" y3="0.03702955" z3="6.51103571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.19691056" y3="-0.61992035" z3="5.75747207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.64968068" y3="-1.88912237" z3="7.28619078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.30043729" y3="-2.40252157" z3="6.55516043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27050229" y3="-2.49496177" z3="7.34699871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.34219089" y3="-1.87057545" z3="8.647203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.67536306" y3="-1.4894076" z3="9.44070446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.65499113" y3="-2.88600958" z3="8.94410174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24365115" y3="-1.23120492" z3="8.6316478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.64236781" y3="-2.72066692" z3="6.73880166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.26058809" y3="-2.65121704" z3="7.6679018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.81472353" y3="-0.39773884" z3="6.88233133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.04500337" y3="0.50990489" z3="6.31598182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.00722882" y3="2.47175317" z3="8.68015738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.02174283" y3="2.10046988" z3="8.90958876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.1124796" y3="3.41302041" z3="8.11443154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.51406525" y3="2.70892679" z3="9.6394924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.20459773" y3="1.43877726" z3="7.89287657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.71511247" y3="1.22379241" z3="6.93476409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.22289993" y3="1.86899286" z3="7.62941413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.0035273" y3="0.13704378" z3="8.66330891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.97064226" y3="-0.17735372" z3="9.10490025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31739723" y3="0.2657343" z3="9.51696775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.57176641" y3="-1.06946522" z3="7.8575217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.16692909" y3="-2.10265858" z3="8.47330016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.1813431" y3="-1.20619942" z3="6.93357133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.9523,-1.2516,2.1103;-4.978,-2.2913,2.4799;-5.128,-1.287,1.0216;-5.7997,-.7107,2.5696;-3.6257,-.5634,2.4282;-3.6064,.4268,1.9394;-2.794,-1.1406,1.9822;-3.3561,-.3671,3.9232;-4.1672,.2474,4.3575;-2.4249,.2152,4.0452;-3.2312,-1.6747,4.6986;-2.4916,-2.3396,4.2145;-4.1801,-2.2434,4.6796;-2.8223,-1.5818,6.1453;-1.8942,-.1836,8.062;-1.7674,-1.1264,8.6177;-2.3527,.5307,8.7671;-.531,.3902,7.6447;.0385,.6232,8.563;-.6939,1.3605,7.1389;.3159,-.4999,6.7309;1.2583,.037,6.511;-.1969,-.6199,5.7575;.6497,-1.8891,7.2862;1.3004,-2.4025,6.5552;-.2705,-2.495,7.347;1.3422,-1.8706,8.6472;.6754,-1.4894,9.4407;1.655,-2.886,8.9441;2.2437,-1.2312,8.6316;-2.6424,-2.7207,6.7388;-3.2606,-2.6512,7.6679;-2.8147,-.3977,6.8823;-3.045,.5099,6.316;-6.0072,2.4718,8.6802;-7.0217,2.1005,8.9096;-6.1125,3.413,8.1144;-5.5141,2.7089,9.6395;-5.2046,1.4388,7.8929;-5.7151,1.2238,6.9348;-4.2229,1.869,7.6294;-5.0035,.137,8.6633;-5.9706,-.1774,9.1049;-4.3174,.2657,9.517;-4.5718,-1.0695,7.8575;-4.1669,-2.1027,8.4733;-5.1813,-1.2062,6.9336;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.266155428144</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">0.000349767664 0.000080310902 0.019569060169 0.006111111815</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">-0.114150600 0.000007468 0.000082716 0.000173682 0.000267721 0.000550195 0.000645444 0.000751511 0.001097081 0.001284686 0.001547659 0.002330006 0.002707998 0.002963216 0.003783798 0.004640309 0.005523640 0.006017525 0.006409348 0.007872942 0.009150093 0.010961579 0.012096533 0.015579251 0.017003917 0.020160742 0.021446040 0.024790309 0.029174698 0.029881084 0.031899034 0.032912738 0.037060570 0.039048248 0.040262481 0.040820419 0.042841261 0.046139543 0.047233781 0.048284171 0.051113490 0.051523005 0.052054890 0.053869163 0.054001488 0.055837934 0.056104303 0.057865076 0.059092411 0.059542420 0.066495566 0.067393105 0.070305071 0.072578533 0.076728079 0.077345531 0.078191773 0.079019683 0.081063335 0.081608587 0.092128843 0.095694129 0.099558054 0.103178348 0.104968640 0.111682243 0.112545301 0.113817978 0.114737180 0.117026286 0.122348638 0.123190715 0.129474226 0.133749645 0.138857171 0.141471028 0.143501575 0.156166245 0.160083696 0.168725338 0.170514586 0.172493043 0.178675037 0.185788261 0.188864529 0.205118518 0.212085001 0.215221328 0.221474018 0.239877941 0.255000008 0.278411528 0.312838562 0.320294472 0.360426250 0.370737175 0.393136102 0.431401931 0.468779828 0.507670809 0.549925534 0.580142329 0.607704684 0.611294008 0.649500547 0.705898944 0.759503948 0.763362282 0.765651411 0.769828217 0.772240822 0.776038401 0.778439097 0.791967714 0.796236158 0.799351271 0.808081864 0.811783577 0.822815858 0.834868725 0.847114136 0.855314504 0.861037812 0.866897017 0.869096107 0.896706395 0.904841726 0.908028174 0.918693838 0.921337708 0.926265580 0.943211187 1.041916205 1.084193890 1.271429620</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.9409061" y3="-1.25824454" z3="2.1071087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.96219875" y3="-2.29889305" z3="2.4743453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.11272335" y3="-1.29183613" z3="1.01788164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.79263393" y3="-0.72290739" z3="2.5645221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.61912528" y3="-0.56402005" z3="2.43083841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.60302405" y3="0.42705594" z3="1.94341246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.78294859" y3="-1.13642113" z3="1.98737769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.35601236" y3="-0.36880256" z3="3.92697006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.17044922" y3="0.24317635" z3="4.35877085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.42684722" y3="0.21593945" z3="4.05280588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.23053094" y3="-1.67695273" z3="4.70186163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.48733605" y3="-2.33962638" z3="4.21977117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.17789763" y3="-2.24828153" z3="4.6792635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8262462" y3="-1.58427967" z3="6.14981445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89872374" y3="-0.18709038" z3="8.06684983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.76949732" y3="-1.13102942" z3="8.61998358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35811489" y3="0.5244258" z3="8.77415772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.53717146" y3="0.39018393" z3="7.64941348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.03402845" y3="0.62009155" z3="8.5671974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.70273981" y3="1.36229223" z3="7.14820113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30846056" y3="-0.4948606" z3="6.72955612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.2489673" y3="0.04423112" z3="6.50795287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.20787478" y3="-0.61212911" z3="5.75783803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.64624587" y3="-1.88575734" z3="7.27822739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.29064793" y3="-2.39757088" z3="6.54050914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27402103" y3="-2.49144605" z3="7.34440618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.35017319" y3="-1.87197924" z3="8.63376083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.69135476" y3="-1.4896914" z3="9.43304148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.66192148" y3="-2.88925633" z3="8.92693431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25428741" y3="-1.23577873" z3="8.61207874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.64913149" y3="-2.72335659" z3="6.74393304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.26836566" y3="-2.65280488" z3="7.6715643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.81882355" y3="-0.40027469" z3="6.88670749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.04680734" y3="0.50745898" z3="6.31962055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.00333749" y3="2.47765591" z3="8.68080367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.01996737" y3="2.11038194" z3="8.90730558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.10320923" y3="3.4197957" z3="8.11554816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.5117198" y3="2.71202611" z3="9.64159947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.20278943" y3="1.44214375" z3="7.89477903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.71169481" y3="1.22982185" z3="6.93522806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.21881529" y3="1.8688392" z3="7.63408223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.00845398" y3="0.13912794" z3="8.66481038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.9779709" y3="-0.17228046" z3="9.10328641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.32444214" y3="0.26488607" z3="9.52059294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.57813083" y3="-1.06841913" z3="7.8597003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.17612847" y3="-2.10237206" z3="8.47595884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.18676048" y3="-1.20383408" z3="6.93497931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.9409,-1.2582,2.1071;-4.9622,-2.2989,2.4743;-5.1127,-1.2918,1.0179;-5.7926,-.7229,2.5645;-3.6191,-.564,2.4308;-3.603,.4271,1.9434;-2.7829,-1.1364,1.9874;-3.356,-.3688,3.927;-4.1704,.2432,4.3588;-2.4268,.2159,4.0528;-3.2305,-1.677,4.7019;-2.4873,-2.3396,4.2198;-4.1779,-2.2483,4.6793;-2.8262,-1.5843,6.1498;-1.8987,-.1871,8.0668;-1.7695,-1.131,8.62;-2.3581,.5244,8.7742;-.5372,.3902,7.6494;.034,.6201,8.5672;-.7027,1.3623,7.1482;.3085,-.4949,6.7296;1.249,.0442,6.508;-.2079,-.6121,5.7578;.6462,-1.8858,7.2782;1.2906,-2.3976,6.5405;-.274,-2.4914,7.3444;1.3502,-1.872,8.6338;.6914,-1.4897,9.433;1.6619,-2.8893,8.9269;2.2543,-1.2358,8.6121;-2.6491,-2.7234,6.7439;-3.2684,-2.6528,7.6716;-2.8188,-.4003,6.8867;-3.0468,.5075,6.3196;-6.0033,2.4777,8.6808;-7.02,2.1104,8.9073;-6.1032,3.4198,8.1155;-5.5117,2.712,9.6416;-5.2028,1.4421,7.8948;-5.7117,1.2298,6.9352;-4.2188,1.8688,7.6341;-5.0085,.1391,8.6648;-5.978,-.1723,9.1033;-4.3244,.2649,9.5206;-4.5781,-1.0684,7.8597;-4.1761,-2.1024,8.476;-5.1868,-1.2038,6.935;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.266156022529</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">0.000260801934 0.000050633443 0.030112120428 0.008411607224</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001725447329 0.001150298219</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.114149906 -0.000003579 0.000085408 0.000169622 0.000261516 0.000556926 0.000653231 0.000730880 0.001102214 0.001287169 0.001572685 0.002331494 0.002707848 0.002968226 0.003781739 0.004640333 0.005523794 0.006016147 0.006410074 0.007874629 0.009154132 0.010962004 0.012108401 0.015579373 0.017004278 0.020161026 0.021446060 0.024792321 0.029175741 0.029881241 0.031904033 0.032912869 0.037061323 0.039048233 0.040262830 0.040824087 0.042843129 0.046140658 0.047234370 0.048284351 0.051113179 0.051523250 0.052055557 0.053870471 0.054001813 0.055838999 0.056112638 0.057873692 0.059095100 0.059541997 0.066497286 0.067393913 0.070307177 0.072582544 0.076727560 0.077345838 0.078194113 0.079023156 0.081073923 0.081610876 0.092128926 0.095694160 0.099557992 0.103178611 0.104969830 0.111682579 0.112545926 0.113819648 0.114737381 0.117026586 0.122349152 0.123191178 0.129475057 0.133750532 0.138871114 0.141471230 0.143503917 0.156166616 0.160089357 0.168724295 0.170515543 0.172493219 0.178677850 0.185788952 0.188866547 0.205118978 0.212096428 0.215244065 0.221488020 0.239893814 0.255009508 0.278411223 0.312839017 0.320299618 0.360433226 0.370747359 0.393140393 0.431406351 0.468781387 0.507672195 0.549925706 0.580148489 0.607704726 0.611295602 0.649502083 0.705907317 0.759505283 0.763363386 0.765652500 0.769829563 0.772248901 0.776038770 0.778440720 0.791967771 0.796238028 0.799353042 0.808120980 0.811784606 0.822816348 0.834887372 0.847117530 0.855314811 0.861040369 0.866896942 0.869112559 0.896706377 0.904854885 0.908030475 0.918698451 0.921336412 0.926270194 0.943211917 1.041917596 1.084193486 1.271429930</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.94747368" y3="-1.26237281" z3="2.10434359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.95976008" y3="-2.30391935" z3="2.46937521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.12226315" y3="-1.29506403" z3="1.01556186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.8019114" y3="-0.7345482" z3="2.56540984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.63002368" y3="-0.55872106" z3="2.4255435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.62262532" y3="0.4331691" z3="1.93960854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.79088118" y3="-1.12422273" z3="1.97883591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.36405151" y3="-0.36369521" z3="3.92124025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.18092899" y3="0.24288495" z3="4.3560471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.43804234" y3="0.22643137" z3="4.04523683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.22893299" y3="-1.67201742" z3="4.69410074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.48307227" y3="-2.32965117" z3="4.2092466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.17295367" y3="-2.24881272" z3="4.67293258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8219632" y3="-1.57927899" z3="6.14136329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.8959858" y3="-0.18068819" z3="8.05870478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.77085933" y3="-1.12237483" z3="8.61661842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35376248" y3="0.53597618" z3="8.76185488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.53181567" y3="0.38982602" z3="7.64057807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.03700309" y3="0.62606247" z3="8.55821975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.69342529" y3="1.35806021" z3="7.13074388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.31493204" y3="-0.50499181" z3="6.73132943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.25758985" y3="0.03000405" z3="6.50885513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.19788295" y3="-0.6293048" z3="5.75860585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.64705298" y3="-1.8919757" z3="7.29327969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.29617874" y3="-2.41027957" z3="6.56435902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27457042" y3="-2.49583306" z3="7.35708784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.34077705" y3="-1.86866924" z3="8.65397211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.6760951" y3="-1.48013883" z3="9.44527574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.6495502" y3="-2.88397491" z3="8.95704643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24547611" y3="-1.23317932" z3="8.63462496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.64101224" y3="-2.71836143" z3="6.73421156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.2601021" y3="-2.65043717" z3="7.66241276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.81632178" y3="-0.39577614" z3="6.87909465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.04762309" y3="0.51174959" z3="6.31301064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.99934508" y3="2.47360854" z3="8.69031294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.01412587" y3="2.10490909" z3="8.92265906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.10374169" y3="3.41675475" z3="8.12757504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.50177241" y3="2.70657863" z3="9.64837341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.20283417" y3="1.44036924" z3="7.89722433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.71734753" y3="1.22960602" z3="6.94034534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.22080448" y3="1.86841317" z3="7.63149601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.00306371" y3="0.13604094" z3="8.66353707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.97039468" y3="-0.17831104" z3="9.10472822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31635296" y3="0.26134989" z3="9.51722232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.57292128" y3="-1.06893064" z3="7.85452539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.16813513" y3="-2.10356716" z3="8.4679168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.18305555" y3="-1.20335938" z3="6.93070451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.9475,-1.2624,2.1043;-4.9598,-2.3039,2.4694;-5.1223,-1.2951,1.0156;-5.8019,-.7345,2.5654;-3.63,-.5587,2.4255;-3.6226,.4332,1.9396;-2.7909,-1.1242,1.9788;-3.3641,-.3637,3.9212;-4.1809,.2429,4.356;-2.438,.2264,4.0452;-3.2289,-1.672,4.6941;-2.4831,-2.3297,4.2092;-4.173,-2.2488,4.6729;-2.822,-1.5793,6.1414;-1.896,-.1807,8.0587;-1.7709,-1.1224,8.6166;-2.3538,.536,8.7619;-.5318,.3898,7.6406;.037,.6261,8.5582;-.6934,1.3581,7.1307;.3149,-.505,6.7313;1.2576,.03,6.5089;-.1979,-.6293,5.7586;.6471,-1.892,7.2933;1.2962,-2.4103,6.5644;-.2746,-2.4958,7.3571;1.3408,-1.8687,8.654;.6761,-1.4801,9.4453;1.6496,-2.884,8.957;2.2455,-1.2332,8.6346;-2.641,-2.7184,6.7342;-3.2601,-2.6504,7.6624;-2.8163,-.3958,6.8791;-3.0476,.5117,6.313;-5.9993,2.4736,8.6903;-7.0141,2.1049,8.9227;-6.1037,3.4168,8.1276;-5.5018,2.7066,9.6484;-5.2028,1.4404,7.8972;-5.7173,1.2296,6.9403;-4.2208,1.8684,7.6315;-5.0031,.136,8.6635;-5.9704,-.1783,9.1047;-4.3164,.2613,9.5172;-4.5729,-1.0689,7.8545;-4.1681,-2.1036,8.4679;-5.1831,-1.2034,6.9307;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.266156274490</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">0.000265727045 0.000056371380 0.015992809236 0.004345118557</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001693467071 0.001128978047</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.114149938 0.000066439 0.000075511 0.000170668 0.000268611 0.000553659 0.000627680 0.000745996 0.001097426 0.001293641 0.001599182 0.002332775 0.002707439 0.002972458 0.003781207 0.004641424 0.005527350 0.006022873 0.006410500 0.007875873 0.009166623 0.010962613 0.012120404 0.015578900 0.017006455 0.020162263 0.021445819 0.024795131 0.029175551 0.029881273 0.031908176 0.032913361 0.037061474 0.039049079 0.040262903 0.040825446 0.042845342 0.046141595 0.047234851 0.048285519 0.051114799 0.051523376 0.052057871 0.053872075 0.054002157 0.055838358 0.056110714 0.057878565 0.059098448 0.059540474 0.066497361 0.067394317 0.070307189 0.072587909 0.076729732 0.077349922 0.078198016 0.079023844 0.081077961 0.081611529 0.092129024 0.095694244 0.099558552 0.103178587 0.104970326 0.111682846 0.112547359 0.113819700 0.114737481 0.117026738 0.122349498 0.123193051 0.129474847 0.133751068 0.138900375 0.141471271 0.143502916 0.156166846 0.160090798 0.168725878 0.170516759 0.172495192 0.178681172 0.185790165 0.188865865 0.205119715 0.212089967 0.215251248 0.221496176 0.239900822 0.255011862 0.278411638 0.312839223 0.320303156 0.360444363 0.370766278 0.393145071 0.431412917 0.468786813 0.507673308 0.549926079 0.580150289 0.607705488 0.611297625 0.649504492 0.705910182 0.759506378 0.763366030 0.765654002 0.769831763 0.772254075 0.776038923 0.778441099 0.791967790 0.796242629 0.799353680 0.808178847 0.811786544 0.822816797 0.834923725 0.847118123 0.855314727 0.861041055 0.866897631 0.869146893 0.896706523 0.904861551 0.908046640 0.918711983 0.921345269 0.926276675 0.943215104 1.041920385 1.084194158 1.271430817</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="-4.95151301" y3="-1.25990786" z3="2.11097826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.96365144" y3="-2.30186299" z3="2.47506614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.12915944" y3="-1.29130753" z3="1.02252864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.80445429" y3="-0.73190597" z3="2.5748408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.6326345" y3="-0.55753121" z3="2.42967938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.62556458" y3="0.43476082" z3="1.94444551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.79486916" y3="-1.12332303" z3="1.98069341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.36345678" y3="-0.36378204" z3="3.92502059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.17960857" y3="0.24223686" z3="4.36198619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.43731595" y3="0.22645371" z3="4.04769734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.22666695" y3="-1.67265556" z3="4.69659189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.4795131" y3="-2.32860032" z3="4.21145161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.16972752" y3="-2.25091327" z3="4.67439307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.82080956" y3="-1.58053188" z3="6.14417391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89509102" y3="-0.18398381" z3="8.0627945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.76983107" y3="-1.12692504" z3="8.61864973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35380065" y3="0.53070678" z3="8.76729218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.53085091" y3="0.38830117" z3="7.64696543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.03811097" y3="0.62033262" z3="8.56582253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.69231335" y3="1.35896777" z3="7.1413424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.31571781" y3="-0.50234919" z3="6.73349533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.25816158" y3="0.0342668" z3="6.51306228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.1974597" y3="-0.62257637" z3="5.76022063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.64939834" y3="-1.89150777" z3="7.28925075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.29749124" y3="-2.40635618" z3="6.55693243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27145153" y3="-2.49641775" z3="7.35279546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.34598843" y3="-1.87255111" z3="8.64837947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.68246149" y3="-1.48872957" z3="9.44317583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.65752566" y3="-2.88836177" z3="8.94615878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24902584" y3="-1.23507871" z3="8.62928324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.64196569" y3="-2.71977554" z3="6.73737208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.26197141" y3="-2.65077332" z3="7.66504079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.81422703" y3="-0.39702024" z3="6.8818938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.04341915" y3="0.51103432" z3="6.31582648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-6.00427168" y3="2.47440816" z3="8.67891933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.0197578" y3="2.10481294" z3="8.90666625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.10700407" y3="3.41656993" z3="8.11426375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.51182892" y3="2.70941999" z3="9.63913458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.20262037" y3="1.44096702" z3="7.89129291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.71236584" y3="1.22809242" z3="6.93231708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.21989011" y3="1.86980609" z3="7.62951841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.00470866" y3="0.13796725" z3="8.66037739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.97302906" y3="-0.17557722" z3="9.09991677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.3198616" y3="0.26464084" z3="9.51535123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.57312608" y3="-1.06824038" z3="7.85395653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.17001877" y3="-2.10238658" z3="8.46925984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.18155605" y3="-1.203476" z3="6.9290769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.9515,-1.2599,2.111;-4.9637,-2.3019,2.4751;-5.1292,-1.2913,1.0225;-5.8045,-.7319,2.5748;-3.6326,-.5575,2.4297;-3.6256,.4348,1.9444;-2.7949,-1.1233,1.9807;-3.3635,-.3638,3.925;-4.1796,.2422,4.362;-2.4373,.2265,4.0477;-3.2267,-1.6727,4.6966;-2.4795,-2.3286,4.2115;-4.1697,-2.2509,4.6744;-2.8208,-1.5805,6.1442;-1.8951,-.184,8.0628;-1.7698,-1.1269,8.6186;-2.3538,.5307,8.7673;-.5309,.3883,7.647;.0381,.6203,8.5658;-.6923,1.359,7.1413;.3157,-.5023,6.7335;1.2582,.0343,6.5131;-.1975,-.6226,5.7602;.6494,-1.8915,7.2893;1.2975,-2.4064,6.5569;-.2715,-2.4964,7.3528;1.346,-1.8726,8.6484;.6825,-1.4887,9.4432;1.6575,-2.8884,8.9462;2.249,-1.2351,8.6293;-2.642,-2.7198,6.7374;-3.262,-2.6508,7.665;-2.8142,-.397,6.8819;-3.0434,.511,6.3158;-6.0043,2.4744,8.6789;-7.0198,2.1048,8.9067;-6.107,3.4166,8.1143;-5.5118,2.7094,9.6391;-5.2026,1.441,7.8913;-5.7124,1.2281,6.9323;-4.2199,1.8698,7.6295;-5.0047,.138,8.6604;-5.973,-.1756,9.0999;-4.3199,.2646,9.5154;-4.5731,-1.0682,7.854;-4.17,-2.1024,8.4693;-5.1816,-1.2035,6.9291;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.266156815245</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">-861.05330516 21.38857022 26.45130065 39.18330329 46.65250412 65.45634624 76.26558287 92.12339479 103.35104072 121.06158252 129.25338842 134.78170993 165.96004609 184.69731519 204.95902204 209.86569848 249.70069693 252.07376808 269.97402179 278.26842828 301.53428664 315.50910859 332.54486261 378.49424014 429.23581129 446.12434379 456.51127343 470.10260851 518.56953434 548.83123737 556.27801844 598.09701608 620.54432333 744.25683420 755.33090221 766.47173066 786.23700104 800.45042341 840.12567843 854.59821984 864.15752270 887.83650375 906.71028040 930.18333569 932.27809605 938.77022195 956.88811855 984.69496390 1014.38079735 1023.50302040 1038.51632558 1042.25662161 1065.60985529 1079.64343804 1103.35287866 1110.10076398 1129.13401466 1132.60424360 1140.57106098 1143.51139753 1152.70883367 1155.08080884 1169.66285778 1211.13993314 1216.71780853 1244.80524644 1252.49935110 1271.23463998 1282.85016195 1300.66272541 1305.13228714 1310.77278040 1327.30872349 1336.80960534 1342.01978555 1352.93858814 1370.44893169 1383.35908760 1390.66520294 1393.33453408 1410.80249565 1412.78760940 1420.80390754 1425.72124987 1431.93676906 1432.16192399 1434.13999253 1451.33887261 1474.14503842 1479.23567810 1480.78053511 1485.76836735 1488.61934891 1489.42551497 1490.03074546 1494.36199355 1494.82166794 1499.41253475 1501.84320432 1503.54538851 1505.16831083 1511.80046069 1542.94603690 1639.56545204 1680.51634726 1883.86822007 2945.65482200 3021.33448114 3023.26331873 3026.27392871 3029.32123601 3030.41518541 3031.29908991 3033.53030227 3035.13677365 3036.29065472 3036.48738930 3049.05280805 3065.42985102 3068.55987473 3077.00552558 3085.50878973 3086.03905520 3093.34682554 3095.67038048 3101.74615014 3114.95524321 3120.36919482 3121.53562488 3124.59413790 3125.19697936 3128.76203991 3130.10391435 3130.88259390 3201.28339310</array>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="4.53696097" y3="2.1582931" z3="0.07665915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="2.82173599" y3="3.11273651" z3="-0.88006476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="3.25229269" y3="3.13832137" z3="-1.89697759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="2.23949399" y3="4.04690455" z3="-0.77105153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="1.87114181" y3="1.91510786" z3="-0.79008113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="2.44904524" y3="0.98450346" z3="-0.9459807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="1.14411647" y3="1.97297462" z3="-1.62029209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="1.11361365" y3="1.83330858" z3="0.53152532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="0.60862162" y3="2.79412174" z3="0.7452649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="1.80594148" y3="1.68084248" z3="1.38103945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="0.05326524" y3="0.77057796" z3="0.65385922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.43436992" y3="-0.96288321" z3="-0.47328777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.00252509" y3="-1.01072968" z3="0.46942834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.27194591" y3="-2.00766003" z3="-0.7888412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-2.25814171" y3="-0.27151746" z3="-1.57100742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-3.15934406" y3="-0.88308491" z3="-1.75988347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.67990503" y3="-0.29075966" z3="-2.51397641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-2.67315679" y3="1.17388789" z3="-1.28303149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-3.24932206" y3="1.54243245" z3="-2.15306378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.76971416" y3="1.81093906" z3="-1.22801704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-3.50128886" y3="1.38267815" z3="-0.01001451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.7703298" y3="2.45282937" z3="0.05144076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.87635919" y3="1.17874472" z3="0.8764349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-4.77450362" y3="0.54152791" z3="0.05493506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-4.54933542" y3="-0.53669983" z3="0.13247514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-5.38141571" y3="0.81195629" z3="0.93591488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-5.40091443" y3="0.68893645" z3="-0.8440046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-0.61632874" y3="0.78893559" z3="1.76428806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-0.55542795" y3="-0.26101172" z3="2.14328593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-0.10222445" y3="-0.28732723" z3="-0.24148057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.55168873" y3="-0.26086165" z3="-1.11853327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="2.20713206" y3="-4.18995454" z3="-1.28414986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="2.87273051" y3="-4.65850908" z3="-0.53774736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="2.76071766" y3="-4.12519457" z3="-2.23620438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.34964103" y3="-4.86857195" z3="-1.43884728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="1.73846336" y3="-2.81272504" z3="-0.82091196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="2.61406595" y3="-2.15074802" z3="-0.67985441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="1.12898744" y3="-2.35222868" z3="-1.61757363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.93203349" y3="-2.86935225" z3="0.47327991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="1.46086675" y3="-3.51468754" z3="1.20336697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.05397282" y3="-3.33990394" z3="0.32356465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="0.75051041" y3="-1.56426229" z3="1.2184675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-0.09847711" y3="-1.51119347" z3="2.16025087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="1.70636744" y3="-1.00098944" z3="1.33221744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" 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:3.9568,3.0966,.1426;3.5827,3.188,1.177;4.6543,3.9342,-.0285;4.537,2.1583,.0767;2.8217,3.1127,-.8801;3.2523,3.1383,-1.897;2.2395,4.0469,-.7711;1.8711,1.9151,-.7901;2.449,.9845,-.946;1.1441,1.973,-1.6203;1.1136,1.8333,.5315;.6086,2.7941,.7453;1.8059,1.6808,1.381;.0533,.7706,.6539;-1.4344,-.9629,-.4733;-2.0025,-1.0107,.4694;-1.2719,-2.0077,-.7888;-2.2581,-.2715,-1.571;-3.1593,-.8831,-1.7599;-1.6799,-.2908,-2.514;-2.6732,1.1739,-1.283;-3.2493,1.5424,-2.1531;-1.7697,1.8109,-1.228;-3.5013,1.3827,-.01;-3.7703,2.4528,.0514;-2.8764,1.1787,.8764;-4.7745,.5415,.0549;-4.5493,-.5367,.1325;-5.3814,.812,.9359;-5.4009,.6889,-.844;-.6163,.7889,1.7643;-.5554,-.261,2.1433;-.1022,-.2873,-.2415;.5517,-.2609,-1.1185;2.2071,-4.19,-1.2841;2.8727,-4.6585,-.5377;2.7607,-4.1252,-2.2362;1.3496,-4.8686,-1.4388;1.7385,-2.8127,-.8209;2.6141,-2.1507,-.6799;1.129,-2.3522,-1.6176;.932,-2.8694,.4733;1.4609,-3.5147,1.2034;-.054,-3.3399,.3236;.7505,-1.5643,1.2185;-.0985,-1.5112,2.1603;1.7064,-1.001,1.3322;</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">-739.266156815245</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429860811424</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.836296003821</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">0.447634904409</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451411642686</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.814745172559</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">0.000053868982</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">0.000117903442</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.380073543029</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.886083272216</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">-739.266156815245</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429860811424</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.836296003821</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">0.447634904409</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451411642686</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.814745172559</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">0.000053868982</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">0.000117903442</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.380073543029</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.886083272216</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-4.95151301" y3="-1.25990786" z3="2.11097826">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-4.96365144" y3="-2.30186299" z3="2.47506614">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-5.12915944" y3="-1.29130753" z3="1.02252864">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-5.80445429" y3="-0.73190597" z3="2.5748408">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-3.6326345" y3="-0.55753121" z3="2.42967938">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-3.62556458" y3="0.43476082" z3="1.94444551">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-2.79486916" y3="-1.12332303" z3="1.98069341">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-3.36345678" y3="-0.36378204" z3="3.92502059">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-4.17960857" y3="0.24223686" z3="4.36198619">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-2.43731595" y3="0.22645371" z3="4.04769734">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-3.22666695" y3="-1.67265556" z3="4.69659189">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-2.4795131" y3="-2.32860032" z3="4.21145161">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-4.16972752" y3="-2.25091327" z3="4.67439307">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                  <atom elementType="C" id="a14" x3="-2.82080956" y3="-1.58053188" z3="6.14417391">
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