<?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">-1</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.106812" y3="-1.12397555" z3="10.20861231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.01608357" y3="-0.71139044" z3="9.73339245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.25961565" y3="-0.47991337" z3="9.9215932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.23801417" y3="-1.06465733" z3="11.30444532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.85682265" y3="-2.55841428" z3="9.75035684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.70258886" y3="-3.20590395" z3="10.05183337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.95487239" y3="-2.95410734" z3="10.25286191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.66590343" y3="-2.68726455" z3="8.24461617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.58806861" y3="-2.36914176" z3="7.71385732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.49605738" y3="-3.7423666" z3="7.96261787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.09343573" y3="-2.06997454" z3="6.56054188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.37825624" y3="-1.22714292" z3="4.93597016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.09797934" y3="-0.70606398" z3="4.26173055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.24785539" y3="-2.24146275" z3="4.5129921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.02027772" y3="-0.52057521" z3="4.84688697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.33420345" y3="-0.54651509" z3="3.7960784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.70485839" y3="-1.11550973" z3="5.4275435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.02316503" y3="0.93713086" z3="5.31009538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.36965322" y3="0.99717163" z3="6.35853207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76597451" y3="1.50138655" z3="4.71290947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.33595773" y3="1.63712582" z3="5.20393123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.21018085" y3="2.71189801" z3="5.43852571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.69102753" y3="1.59089432" z3="4.15563274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.40738916" y3="1.05235833" z3="6.12460098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.0689545" y3="1.06641078" z3="7.17692591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.63295057" y3="0.00333704" z3="5.86933304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.3502783" y3="1.62617053" z3="6.06331801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.6966158" y3="-2.84278101" z3="5.81917373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.90038828" y3="-1.36042545" z3="6.33984906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.67853246" y3="-0.56911964" z3="7.06402022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.58002591" y3="-1.89233883" z3="7.87214026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.06893329" y3="-1.20214723" z3="10.45647107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.92542687" y3="-1.53506035" z3="10.8106504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.73162124" y3="-1.12058629" z3="11.33747946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.0538744" y3="-0.18690677" z3="10.03598809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.63992132" y3="-2.15490857" z3="9.40960272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.80166927" y3="-3.14988404" z3="9.86886547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.63417105" y3="-1.80863379" z3="9.08138309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.25526884" y3="-2.309745" z3="8.18474359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.19873856" y3="-2.82559373" z3="8.46429053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.55361611" y3="-1.32329425" z3="7.78940098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.36769442" y3="-3.12808426" z3="7.05176324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.28286854" y3="-3.44340755" z3="6.06339699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.27294661" y3="-3.71720037" z3="7.34341909">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.1068,-1.124,10.2086;-6.0161,-.7114,9.7334;-4.2596,-.4799,9.9216;-5.238,-1.0647,11.3044;-4.8568,-2.5584,9.7504;-5.7026,-3.2059,10.0518;-3.9549,-2.9541,10.2529;-4.6659,-2.6873,8.2446;-5.5881,-2.3691,7.7139;-4.4961,-3.7424,7.9626;-3.0934,-2.07,6.5605;-1.3783,-1.2271,4.936;-2.098,-.7061,4.2617;-1.2479,-2.2415,4.513;-.0203,-.5206,4.8469;.3342,-.5465,3.7961;.7049,-1.1155,5.4275;-.0232,.9371,5.3101;-.3697,.9972,6.3585;-.766,1.5014,4.7129;1.336,1.6371,5.2039;1.2102,2.7119,5.4385;1.691,1.5909,4.1556;2.4074,1.0524,6.1246;2.069,1.0664,7.1769;2.633,.0033,5.8693;3.3503,1.6262,6.0633;-3.6966,-2.8428,5.8192;-1.9004,-1.3604,6.3398;-1.6785,-.5691,7.064;-3.58,-1.8923,7.8721;-.0689,-1.2021,10.4565;.9254,-1.5351,10.8107;-.7316,-1.1206,11.3375;.0539,-.1869,10.036;-.6399,-2.1549,9.4096;-.8017,-3.1499,9.8689;-1.6342,-1.8086,9.0814;.2553,-2.3097,8.1847;1.1987,-2.8256,8.4643;.5536,-1.3233,7.7894;-.3677,-3.1281,7.0518;.2829,-3.4434,6.0634;-1.2729,-3.7172,7.3434;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600034079285</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">0.000789105776 0.000143753821 0.032710107304 0.008703468927</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="126">-0.003321448 -0.000127318 0.000002033 0.000068317 0.000086286 0.000234588 0.000501510 0.000541344 0.000997431 0.001155795 0.001415647 0.002181389 0.002845689 0.003012643 0.003405283 0.004067315 0.005133792 0.006000994 0.006437432 0.007004601 0.008083803 0.009606094 0.009819310 0.013991818 0.016541391 0.018669709 0.021295299 0.023573041 0.027595690 0.029972604 0.030978630 0.032948439 0.033477812 0.035797206 0.038512650 0.039398950 0.045606855 0.046649447 0.049677432 0.050707961 0.050942290 0.052269854 0.052965261 0.055534810 0.057006102 0.061938650 0.062462126 0.068275718 0.070704986 0.073218928 0.075198954 0.077077805 0.078263586 0.080081981 0.083003883 0.084747884 0.086068578 0.092326075 0.098726986 0.099033204 0.110851162 0.112793457 0.113297802 0.114859572 0.117454410 0.129173339 0.132703643 0.135611345 0.137865402 0.140265663 0.142181677 0.151037058 0.156517276 0.169083226 0.170674552 0.173491841 0.186509596 0.187440825 0.196439211 0.205269307 0.207345960 0.212571319 0.230606335 0.242363540 0.248868924 0.294782800 0.300526815 0.353193220 0.374462307 0.410935663 0.419935175 0.461396514 0.538778996 0.545654500 0.590547656 0.595911177 0.615601992 0.638598985 0.746742037 0.751669984 0.757448544 0.764463185 0.771000299 0.775444197 0.782026850 0.784550808 0.785794437 0.798708906 0.801292289 0.810873572 0.817183267 0.826151930 0.835470624 0.843957793 0.859041921 0.871660039 0.895514230 0.902850680 0.905102284 0.908530255 0.911773609 0.913959403 0.923306471 0.972281477 1.519330149 1.607474752</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.10684431" y3="-1.12076079" z3="10.2132475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.02045116" y3="-0.7167765" z3="9.73879478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.26538679" y3="-0.47097018" z3="9.92209606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.23605532" y3="-1.05910027" z3="11.30922767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.84661707" y3="-2.55459258" z3="9.75863281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.68665727" y3="-3.20783769" z3="10.06401469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.9404689" y3="-2.9416995" z3="10.26050174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.65807834" y3="-2.68636229" z3="8.25271504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.58498654" y3="-2.3784433" z3="7.72376255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.47997151" y3="-3.74093609" z3="7.97364934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.09179229" y3="-2.06571796" z3="6.56252772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.38195551" y3="-1.21784886" z3="4.93310959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.0956754" y3="-0.69558539" z3="4.25299537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.25498654" y3="-2.23406624" z3="4.5135894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.02068766" y3="-0.51698742" z3="4.84626841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.33759643" y3="-0.54771347" z3="3.79684492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.70093297" y3="-1.11164427" z3="5.43164732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.01996682" y3="0.94222059" z3="5.30473495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.3690727" y3="1.00650896" z3="6.35205445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.75941179" y3="1.50694702" z3="4.70382461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.3416619" y3="1.63757441" z3="5.19992311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.21898598" y3="2.7129939" z3="5.43321084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.69829765" y3="1.58913664" z3="4.15224731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.40981797" y3="1.05027615" z3="6.12284187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.06870636" y3="1.06395031" z3="7.17432706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.63443461" y3="0.00112556" z3="5.8672377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.35379566" y3="1.62260652" z3="6.06446698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.68713755" y3="-2.8530513" z3="5.82882706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.9103373" y3="-1.34283801" z3="6.33520436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.6880129" y3="-0.55140074" z3="7.05904938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.58075967" y3="-1.88293402" z3="7.87468509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.09158773" y3="-1.20713189" z3="10.45320941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.90477913" y3="-1.52676246" z3="10.81438974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.76041742" y3="-1.13010754" z3="11.32996392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.02116429" y3="-0.19207913" z3="10.02939472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.64575691" y3="-2.1703498" z3="9.40679684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.79813196" y3="-3.16570635" z3="9.86864381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.64189235" y3="-1.83599336" z3="9.0713636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.25768367" y3="-2.31819388" z3="8.18711903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.20442334" y3="-2.8259798" z3="8.4702344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.54878665" y3="-1.32958534" z3="7.79206674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.35429208" y3="-3.13936779" z3="7.05171422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.29711676" y3="-3.44556677" z3="6.06307809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.26915339" y3="-3.71986176" z3="7.32813862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.1068,-1.1208,10.2132;-6.0205,-.7168,9.7388;-4.2654,-.471,9.9221;-5.2361,-1.0591,11.3092;-4.8466,-2.5546,9.7586;-5.6867,-3.2078,10.064;-3.9405,-2.9417,10.2605;-4.6581,-2.6864,8.2527;-5.585,-2.3784,7.7238;-4.48,-3.7409,7.9736;-3.0918,-2.0657,6.5625;-1.382,-1.2178,4.9331;-2.0957,-.6956,4.253;-1.255,-2.2341,4.5136;-.0207,-.517,4.8463;.3376,-.5477,3.7968;.7009,-1.1116,5.4316;-.02,.9422,5.3047;-.3691,1.0065,6.3521;-.7594,1.5069,4.7038;1.3417,1.6376,5.1999;1.219,2.713,5.4332;1.6983,1.5891,4.1522;2.4098,1.0503,6.1228;2.0687,1.064,7.1743;2.6344,.0011,5.8672;3.3538,1.6226,6.0645;-3.6871,-2.8531,5.8288;-1.9103,-1.3428,6.3352;-1.688,-.5514,7.059;-3.5808,-1.8829,7.8747;-.0916,-1.2071,10.4532;.9048,-1.5268,10.8144;-.7604,-1.1301,11.33;.0212,-.1921,10.0294;-.6458,-2.1703,9.4068;-.7981,-3.1657,9.8686;-1.6419,-1.836,9.0714;.2577,-2.3182,8.1871;1.2044,-2.826,8.4702;.5488,-1.3296,7.7921;-.3543,-3.1394,7.0517;.2971,-3.4456,6.0631;-1.2692,-3.7199,7.3281;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600024473927</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">0.000608028018 0.000123012684 0.031752534614 0.008712859063</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="126">-0.003050310 -0.000070303 0.000001445 0.000068733 0.000083522 0.000245897 0.000512347 0.000549021 0.000998353 0.001156978 0.001411603 0.002180712 0.002841856 0.003008477 0.003416224 0.004064273 0.005138005 0.006007530 0.006437417 0.007004516 0.008083155 0.009609970 0.009820219 0.013991820 0.016541378 0.018667734 0.021295463 0.023573524 0.027594332 0.029968321 0.030974549 0.032948430 0.033474794 0.035797089 0.038513026 0.039398915 0.045606898 0.046649440 0.049679454 0.050708208 0.050942699 0.052269831 0.052965261 0.055534754 0.057005964 0.061938795 0.062462034 0.068275516 0.070704986 0.073217827 0.075199111 0.077078011 0.078263198 0.080082174 0.083003233 0.084748098 0.086070511 0.092325816 0.098726540 0.099033109 0.110849800 0.112793394 0.113297663 0.114859588 0.117453586 0.129173708 0.132703527 0.135611510 0.137865345 0.140265409 0.142181649 0.151038719 0.156517229 0.169083548 0.170674758 0.173491704 0.186509539 0.187440691 0.196438702 0.205268976 0.207357707 0.212571253 0.230619242 0.242370554 0.248872059 0.294783166 0.300527071 0.353194212 0.374468136 0.410946267 0.419937753 0.461398499 0.538779846 0.545655915 0.590547661 0.595914207 0.615602003 0.638598891 0.746742234 0.751669966 0.757459736 0.764464107 0.771002284 0.775444618 0.782028081 0.784551463 0.785795052 0.798710024 0.801292477 0.810873619 0.817183251 0.826152287 0.835470450 0.843957905 0.859042270 0.871660069 0.895520076 0.902853279 0.905105593 0.908530411 0.911779589 0.913959396 0.923308091 0.972322680 1.519376626 1.607535040</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.10482991" y3="-1.11774974" z3="10.21527527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.02388643" y3="-0.72456154" z3="9.74209655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.27044406" y3="-0.46160376" z3="9.91785567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.23069774" y3="-1.05192497" z3="11.31143433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.83290356" y3="-2.55136553" z3="9.76666361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.66598448" y3="-3.21087651" z3="10.07781976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.92165289" y3="-2.9277416" z3="10.26765411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.64772989" y3="-2.68843849" z3="8.26069754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.57930211" y3="-2.3918076" z3="7.73329099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.46065355" y3="-3.74266117" z3="7.98601064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.08922037" y3="-2.06380717" z3="6.56368132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.38698407" y3="-1.2084737" z3="4.92908946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.09785848" y3="-0.68044298" z3="4.25031034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.26768833" y3="-2.22415623" z3="4.50647366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.02234292" y3="-0.5139978" z3="4.84202107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.33622298" y3="-0.54689162" z3="3.79280821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.69675893" y3="-1.11058203" z3="5.42838697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.01632923" y3="0.94558273" z3="5.29924476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.36663521" y3="1.01200417" z3="6.34600702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.75269713" y3="1.51271469" z3="4.69682867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.34817326" y3="1.63549436" z3="5.19572883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.2293544" y3="2.7116355" z3="5.42773151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.70615701" y3="1.58459431" z3="4.14862548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.4126669" y3="1.04495543" z3="6.12082178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.06985646" y3="1.06071015" z3="7.17171661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.63385812" y3="-0.00522303" z3="5.86642652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.35882751" y3="1.61378807" z3="6.06357288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.67886951" y3="-2.86113053" z3="5.83593805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.91512676" y3="-1.33236538" z3="6.33125703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.69495169" y3="-0.53891926" z3="7.05362005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.57934324" y3="-1.87663041" z3="7.87569277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.11571214" y3="-1.21407346" z3="10.45578852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.88151414" y3="-1.52436972" z3="10.82229115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.79046411" y3="-1.14463707" z3="11.32866778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-0.01058824" y3="-0.19758662" z3="10.03372487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.65494777" y3="-2.18094596" z3="9.4052641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.80115355" y3="-3.17810553" z3="9.86509009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.65170148" y3="-1.85419563" z3="9.06458842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.25640136" y3="-2.31910063" z3="8.19028975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.20550662" y3="-2.82067197" z3="8.4761675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.54171074" y3="-1.32741446" z3="7.79876509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.34433436" y3="-3.14050884" z3="7.04952866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.31299804" y3="-3.43996033" z3="6.06355321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.26333508" y3="-3.71917082" z3="7.31387227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.1048,-1.1177,10.2153;-6.0239,-.7246,9.7421;-4.2704,-.4616,9.9179;-5.2307,-1.0519,11.3114;-4.8329,-2.5514,9.7667;-5.666,-3.2109,10.0778;-3.9217,-2.9277,10.2677;-4.6477,-2.6884,8.2607;-5.5793,-2.3918,7.7333;-4.4607,-3.7427,7.986;-3.0892,-2.0638,6.5637;-1.387,-1.2085,4.9291;-2.0979,-.6804,4.2503;-1.2677,-2.2242,4.5065;-.0223,-.514,4.842;.3362,-.5469,3.7928;.6968,-1.1106,5.4284;-.0163,.9456,5.2992;-.3666,1.012,6.346;-.7527,1.5127,4.6968;1.3482,1.6355,5.1957;1.2294,2.7116,5.4277;1.7062,1.5846,4.1486;2.4127,1.045,6.1208;2.0699,1.0607,7.1717;2.6339,-.0052,5.8664;3.3588,1.6138,6.0636;-3.6789,-2.8611,5.8359;-1.9151,-1.3324,6.3313;-1.695,-.5389,7.0536;-3.5793,-1.8766,7.8757;-.1157,-1.2141,10.4558;.8815,-1.5244,10.8223;-.7905,-1.1446,11.3287;-.0106,-.1976,10.0337;-.6549,-2.1809,9.4053;-.8012,-3.1781,9.8651;-1.6517,-1.8542,9.0646;.2564,-2.3191,8.1903;1.2055,-2.8207,8.4762;.5417,-1.3274,7.7988;-.3443,-3.1405,7.0495;.313,-3.44,6.0636;-1.2633,-3.7192,7.3139;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600033089310</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">0.000305857736 0.000080268333 0.025771879663 0.008676910864</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="126">-0.003403726 -0.000000854 0.000065699 0.000081039 0.000220430 0.000335787 0.000518719 0.000572328 0.000997766 0.001161717 0.001416547 0.002180471 0.002842168 0.003011889 0.003421696 0.004066665 0.005135633 0.006000278 0.006437536 0.007004590 0.008083205 0.009607306 0.009819060 0.013991583 0.016541397 0.018668546 0.021295649 0.023575516 0.027594205 0.029969085 0.030976712 0.032948417 0.033478021 0.035797239 0.038512757 0.039399006 0.045606885 0.046649415 0.049679117 0.050708035 0.050942042 0.052269651 0.052965260 0.055534695 0.057005997 0.061938839 0.062460144 0.068275466 0.070704982 0.073219651 0.075198859 0.077077773 0.078264602 0.080081815 0.083004300 0.084748006 0.086070865 0.092325601 0.098727692 0.099033135 0.110851784 0.112793398 0.113297856 0.114859651 0.117454606 0.129173610 0.132703576 0.135611604 0.137865219 0.140265163 0.142181556 0.151037967 0.156516976 0.169083690 0.170674770 0.173491496 0.186509506 0.187440883 0.196439041 0.205270233 0.207359298 0.212574102 0.230619199 0.242372845 0.248872659 0.294784504 0.300527793 0.353194484 0.374468788 0.410946749 0.419937721 0.461398317 0.538779858 0.545656178 0.590547732 0.595913898 0.615602237 0.638599705 0.746742516 0.751671091 0.757460095 0.764466381 0.771002487 0.775444632 0.782028076 0.784551660 0.785795692 0.798711229 0.801292558 0.810873713 0.817183310 0.826152598 0.835471193 0.843958144 0.859043082 0.871660568 0.895521513 0.902854449 0.905105750 0.908530797 0.911779237 0.913960051 0.923308898 0.972323056 1.519379332 1.607537554</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.12335721" y3="-1.11206347" z3="10.20197449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.04536917" y3="-0.73483963" z3="9.7208485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.29544154" y3="-0.44942557" z3="9.90046896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.25394729" y3="-1.03531582" z3="11.29694011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.83309736" y3="-2.54791196" z3="9.7705013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.66014022" y3="-3.2135523" z3="10.08492911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.91979494" y3="-2.90855776" z3="10.27994884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.6396324" y3="-2.69948956" z3="8.26689474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.57110433" y3="-2.41757948" z3="7.73112752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.44067572" y3="-3.75521107" z3="8.00464392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.088005" y3="-2.06662487" z3="6.56756204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.39193318" y3="-1.20361369" z3="4.93109405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.1067031" y3="-0.66955652" z3="4.26130916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.27763543" y3="-2.21653678" z3="4.50092673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.02665488" y3="-0.51101742" z3="4.8400568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.32544435" y3="-0.5387443" z3="3.78855656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.69423527" y3="-1.11259888" z3="5.41884751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.01495065" y3="0.94602529" z3="5.30514959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.3596394" y3="1.00775966" z3="6.35404419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.75281441" y3="1.51836891" z3="4.70952896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.35092634" y3="1.63276868" z3="5.19833647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.23625794" y3="2.70832571" z3="5.43518539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.70386179" y3="1.58499112" z3="4.14940303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.41801385" y3="1.03552642" z3="6.11609026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.0811236" y3="1.05023495" z3="7.16886856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.6332217" y3="-0.01502016" z3="5.85799015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.3662262" y3="1.60054143" z3="6.05497985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.67837045" y3="-2.86147711" z3="5.83878097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.91129151" y3="-1.33713227" z3="6.33583205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.69431262" y3="-0.54225973" z3="7.05776825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.57675936" y3="-1.88122806" z3="7.87913021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.10986778" y3="-1.21871488" z3="10.46000232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.88837568" y3="-1.53025904" z3="10.82199479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.78234805" y3="-1.15543123" z3="11.33504147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-0.00679451" y3="-0.19954103" z3="10.04390506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.65096286" y3="-2.17949368" z3="9.40523077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.79600263" y3="-3.17930817" z3="9.85968223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.64849845" y3="-1.85093495" z3="9.06950296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.25674176" y3="-2.31090496" z3="8.1869313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.20650405" y3="-2.81367388" z3="8.46793868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.5408975" y3="-1.31711008" z3="7.79972968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.34685557" y3="-3.1279379" z3="7.04392093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.31199616" y3="-3.4275639" z3="6.05782855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.25922794" y3="-3.71452472" z3="7.31294582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.1234,-1.1121,10.202;-6.0454,-.7348,9.7208;-4.2954,-.4494,9.9005;-5.2539,-1.0353,11.2969;-4.8331,-2.5479,9.7705;-5.6601,-3.2136,10.0849;-3.9198,-2.9086,10.2799;-4.6396,-2.6995,8.2669;-5.5711,-2.4176,7.7311;-4.4407,-3.7552,8.0046;-3.088,-2.0666,6.5676;-1.3919,-1.2036,4.9311;-2.1067,-.6696,4.2613;-1.2776,-2.2165,4.5009;-.0267,-.511,4.8401;.3254,-.5387,3.7886;.6942,-1.1126,5.4188;-.015,.946,5.3051;-.3596,1.0078,6.354;-.7528,1.5184,4.7095;1.3509,1.6328,5.1983;1.2363,2.7083,5.4352;1.7039,1.585,4.1494;2.418,1.0355,6.1161;2.0811,1.0502,7.1689;2.6332,-.015,5.858;3.3662,1.6005,6.055;-3.6784,-2.8615,5.8388;-1.9113,-1.3371,6.3358;-1.6943,-.5423,7.0578;-3.5768,-1.8812,7.8791;-.1099,-1.2187,10.46;.8884,-1.5303,10.822;-.7823,-1.1554,11.335;-.0068,-.1995,10.0439;-.651,-2.1795,9.4052;-.796,-3.1793,9.8597;-1.6485,-1.8509,9.0695;.2567,-2.3109,8.1869;1.2065,-2.8137,8.4679;.5409,-1.3171,7.7997;-.3469,-3.1279,7.0439;.312,-3.4276,6.0578;-1.2592,-3.7145,7.3129;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600031427253</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">0.000876321100 0.000175153021 0.027591069065 0.008744069591</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="126">-0.003289867 -0.000077077 0.000057904 0.000078837 0.000234528 0.000400648 0.000519461 0.000583724 0.000997563 0.001159573 0.001416130 0.002181062 0.002842935 0.003012319 0.003414605 0.004067328 0.005134921 0.005999000 0.006437739 0.007005561 0.008083440 0.009606941 0.009822035 0.013991501 0.016541138 0.018668862 0.021295315 0.023574152 0.027595666 0.029971015 0.030977225 0.032948402 0.033478419 0.035797295 0.038513182 0.039398942 0.045606894 0.046649510 0.049681945 0.050708216 0.050943364 0.052269519 0.052965109 0.055536008 0.057005979 0.061945500 0.062459196 0.068275382 0.070704957 0.073219153 0.075199181 0.077077781 0.078264046 0.080081397 0.083009329 0.084748088 0.086070256 0.092326053 0.098727739 0.099033113 0.110852399 0.112793956 0.113297908 0.114859577 0.117454855 0.129174461 0.132705291 0.135612290 0.137865036 0.140265508 0.142181563 0.151041011 0.156516677 0.169086878 0.170674841 0.173491819 0.186509976 0.187441354 0.196441001 0.205270393 0.207360344 0.212589801 0.230628915 0.242390058 0.248877614 0.294790877 0.300530447 0.353198110 0.374469628 0.410948181 0.419938504 0.461398184 0.538779982 0.545656535 0.590547963 0.595915945 0.615603622 0.638601525 0.746742548 0.751671355 0.757467060 0.764470453 0.771003677 0.775444739 0.782028296 0.784553117 0.785795646 0.798712758 0.801292605 0.810873714 0.817183531 0.826153190 0.835471289 0.843958433 0.859055629 0.871660753 0.895521333 0.902854852 0.905105851 0.908532085 0.911782058 0.913970362 0.923310386 0.972325522 1.519412612 1.607539071</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.14134009" y3="-1.10848335" z3="10.18824195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.05898644" y3="-0.73496218" z3="9.69712685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.31152333" y3="-0.44769282" z3="9.88945014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.28153836" y3="-1.02487708" z3="11.28150423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.84654866" y3="-2.54617577" z3="9.76814299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.67564513" y3="-3.20995459" z3="10.07972132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.93779508" y3="-2.90314402" z3="10.28722375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.64016654" y3="-2.70658188" z3="8.26724935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.56594117" y3="-2.4271191" z3="7.72181986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.43985264" y3="-3.76366452" z3="8.01297804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.08853294" y3="-2.06992343" z3="6.57089468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.39288357" y3="-1.20555693" z3="4.93574921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.111329" y3="-0.6719483" z3="4.26960614">
                           <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="a15" x3="-0.0292937" y3="-0.51007367" z3="4.84254804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.31792979" y3="-0.53146745" z3="3.78913645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.69483903" y3="-1.11434147" z3="5.41467501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.01711867" y3="0.94434215" z3="5.31572745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.35470099" y3="0.99969063" z3="6.36740573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.75993704" y3="1.51895926" z3="4.7283817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.34697874" y3="1.6336361" z3="5.20339004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.23255026" y3="2.70755761" z3="5.44764923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.69241543" y3="1.59273208" z3="4.15158351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.42146509" y3="1.03215415" z3="6.10978415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.09270047" y3="1.04096485" z3="7.1652799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.63524656" y3="-0.01684444" z3="5.84435444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.36885687" y3="1.59802206" z3="6.04437803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.68387278" y3="-2.85674735" z3="5.83760846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.90807697" y3="-1.34432901" z3="6.34167773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.68932885" y3="-0.55189527" z3="7.06563879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.57343952" y3="-1.89168838" z3="7.88415098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.08810925" y3="-1.2186549" z3="10.46166785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.91079565" y3="-1.53665837" z3="10.81666485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.75486678" y3="-1.15523082" z3="11.3410657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.01774165" y3="-0.19840143" z3="10.04895266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.63998978" y3="-2.17317663" z3="9.40642846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.78712262" y3="-3.17377308" z3="9.85839732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.6382823" y3="-1.8396393" z3="9.07725671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.26057929" y3="-2.30559003" z3="8.18288718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.21079357" y3="-2.8104901" z3="8.45934429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.54515466" y3="-1.31218391" z3="7.79502923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.35013071" y3="-3.12254142" z3="7.04305288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.30402077" y3="-3.42388234" z3="6.05384399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.25770269" y3="-3.71364984" z3="7.32127256">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.1413,-1.1085,10.1882;-6.059,-.735,9.6971;-4.3115,-.4477,9.8895;-5.2815,-1.0249,11.2815;-4.8465,-2.5462,9.7681;-5.6756,-3.21,10.0797;-3.9378,-2.9031,10.2872;-4.6402,-2.7066,8.2672;-5.5659,-2.4271,7.7218;-4.4399,-3.7637,8.013;-3.0885,-2.0699,6.5709;-1.3929,-1.2056,4.9357;-2.1113,-.6719,4.2696;-1.2764,-2.2173,4.5034;-.0293,-.5101,4.8425;.3179,-.5315,3.7891;.6948,-1.1143,5.4147;-.0171,.9443,5.3157;-.3547,.9997,6.3674;-.7599,1.519,4.7284;1.347,1.6336,5.2034;1.2326,2.7076,5.4476;1.6924,1.5927,4.1516;2.4215,1.0322,6.1098;2.0927,1.041,7.1653;2.6352,-.0168,5.8444;3.3689,1.598,6.0444;-3.6839,-2.8567,5.8376;-1.9081,-1.3443,6.3417;-1.6893,-.5519,7.0656;-3.5734,-1.8917,7.8842;-.0881,-1.2187,10.4617;.9108,-1.5367,10.8167;-.7549,-1.1552,11.3411;.0177,-.1984,10.049;-.64,-2.1732,9.4064;-.7871,-3.1738,9.8584;-1.6383,-1.8396,9.0773;.2606,-2.3056,8.1829;1.2108,-2.8105,8.4593;.5452,-1.3122,7.795;-.3501,-3.1225,7.0431;.304,-3.4239,6.0538;-1.2577,-3.7136,7.3213;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600033387791</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">0.000300742326 0.000079086715 0.031943179993 0.008660336538</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="126">-0.003387258 -0.000036824 0.000061603 0.000079829 0.000237111 0.000398051 0.000532304 0.000662938 0.000997567 0.001160042 0.001418679 0.002182572 0.002843951 0.003014246 0.003414399 0.004071644 0.005136810 0.006001144 0.006437838 0.007006991 0.008083324 0.009609782 0.009827429 0.013991557 0.016541161 0.018672807 0.021295586 0.023574455 0.027597498 0.029976373 0.030983333 0.032948405 0.033483199 0.035797521 0.038514010 0.039399231 0.045606956 0.046649421 0.049688447 0.050708392 0.050943870 0.052270284 0.052965086 0.055534777 0.057006048 0.061944348 0.062458528 0.068275616 0.070704727 0.073220174 0.075199000 0.077077892 0.078264618 0.080081611 0.083019626 0.084748921 0.086070225 0.092326385 0.098728769 0.099033216 0.110857643 0.112796152 0.113298122 0.114859619 0.117456900 0.129175587 0.132704936 0.135613064 0.137865022 0.140265753 0.142181702 0.151043690 0.156517576 0.169087054 0.170676313 0.173491916 0.186509962 0.187443009 0.196443089 0.205275093 0.207374259 0.212588895 0.230645070 0.242390683 0.248879270 0.294790757 0.300531942 0.353199397 0.374470709 0.410952555 0.419939138 0.461398476 0.538780035 0.545656620 0.590548615 0.595916138 0.615606204 0.638602747 0.746742827 0.751671381 0.757475207 0.764486515 0.771005968 0.775444886 0.782029775 0.784554248 0.785798664 0.798713072 0.801292599 0.810874065 0.817185674 0.826154824 0.835471518 0.843958447 0.859060229 0.871663182 0.895527666 0.902866673 0.905106200 0.908532869 0.911786158 0.913971513 0.923310778 0.972329457 1.519431539 1.607540857</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.16589459" y3="-1.10225329" z3="10.1747143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.08701372" y3="-0.74646554" z3="9.67564584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.34346651" y3="-0.43337107" z3="9.87180298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.3113038" y3="-1.00842697" z3="11.26650596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.85040072" y3="-2.54120065" z3="9.77181209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.67312938" y3="-3.21248219" z3="10.08551748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.93977054" y3="-2.88126321" z3="10.30007767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.63344652" y3="-2.7146568" z3="8.27382987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.55831133" y3="-2.44940097" z3="7.71926876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.42172639" y3="-3.77293602" z3="8.03173018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.08860868" y3="-2.06916239" z3="6.57540055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.3968803" y3="-1.20062973" z3="4.9386552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.1162353" y3="-0.66220819" z3="4.27720689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.28509301" y3="-2.21075151" z3="4.50115688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.03210247" y3="-0.50759071" z3="4.84390353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.3122093" y3="-0.52620971" z3="3.78948871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.69260295" y3="-1.11479925" z3="5.41216597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.01672087" y3="0.94540333" z3="5.32146172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.35086271" y3="0.99789892" z3="6.37437026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76093652" y3="1.52242177" z3="4.73826807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.34752921" y3="1.63399381" z3="5.20666237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.2345538" y3="2.70742406" z3="5.45357166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.6898775" y3="1.59523452" z3="4.15382084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.4241604" y3="1.02988177" z3="6.10855096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.09877674" y3="1.0373873" z3="7.16503497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.63586166" y3="-0.01889004" z3="5.84078642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.37197559" y3="1.59483322" z3="6.04100251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.6857059" y3="-2.85388594" z3="5.84134195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.90789745" y3="-1.34408716" z3="6.3456934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.68759579" y3="-0.55319746" z3="7.07094908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.57121" y3="-1.89359715" z3="7.88971765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.07353061" y3="-1.22192375" z3="10.45884957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.92566887" y3="-1.5427694" z3="10.81027507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.73684284" y3="-1.15659855" z3="11.34061015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.03375637" y3="-0.20206041" z3="10.04571452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.63165595" y3="-2.17479131" z3="9.40545907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.77970613" y3="-3.17502015" z3="9.85778876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.63017892" y3="-1.83872623" z3="9.07982714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.26458689" y3="-2.30899555" z3="8.17907134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.21413314" y3="-2.81638274" z3="8.45259983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.55060799" y3="-1.31626093" z3="7.79092535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.35098143" y3="-3.12373527" z3="7.04030299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.30038173" y3="-3.42579131" z3="6.04939016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.25783555" y3="-3.71456986" z3="7.32144419">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.1659,-1.1023,10.1747;-6.087,-.7465,9.6756;-4.3435,-.4334,9.8718;-5.3113,-1.0084,11.2665;-4.8504,-2.5412,9.7718;-5.6731,-3.2125,10.0855;-3.9398,-2.8813,10.3001;-4.6334,-2.7147,8.2738;-5.5583,-2.4494,7.7193;-4.4217,-3.7729,8.0317;-3.0886,-2.0692,6.5754;-1.3969,-1.2006,4.9387;-2.1162,-.6622,4.2772;-1.2851,-2.2108,4.5012;-.0321,-.5076,4.8439;.3122,-.5262,3.7895;.6926,-1.1148,5.4122;-.0167,.9454,5.3215;-.3509,.9979,6.3744;-.7609,1.5224,4.7383;1.3475,1.634,5.2067;1.2346,2.7074,5.4536;1.6899,1.5952,4.1538;2.4242,1.0299,6.1086;2.0988,1.0374,7.165;2.6359,-.0189,5.8408;3.372,1.5948,6.041;-3.6857,-2.8539,5.8413;-1.9079,-1.3441,6.3457;-1.6876,-.5532,7.0709;-3.5712,-1.8936,7.8897;-.0735,-1.2219,10.4588;.9257,-1.5428,10.8103;-.7368,-1.1566,11.3406;.0338,-.2021,10.0457;-.6317,-2.1748,9.4055;-.7797,-3.175,9.8578;-1.6302,-1.8387,9.0798;.2646,-2.309,8.1791;1.2141,-2.8164,8.4526;.5506,-1.3163,7.7909;-.351,-3.1237,7.0403;.3004,-3.4258,6.0494;-1.2578,-3.7146,7.3214;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600034206455</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">0.000776543670 0.000149363273 0.032653274587 0.008691106434</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="126">-0.003373555 -0.000030281 0.000061595 0.000082269 0.000255806 0.000406465 0.000549418 0.000676681 0.000997836 0.001161332 0.001418654 0.002182081 0.002843735 0.003014516 0.003415267 0.004070937 0.005138477 0.006001682 0.006437845 0.007008767 0.008083414 0.009609934 0.009831307 0.013991287 0.016540572 0.018672461 0.021295478 0.023574522 0.027597205 0.029975519 0.030981833 0.032948394 0.033482958 0.035797638 0.038513981 0.039399088 0.045606924 0.046649547 0.049687732 0.050708308 0.050943975 0.052270424 0.052964853 0.055534055 0.057006162 0.061948688 0.062458813 0.068276226 0.070704496 0.073219974 0.075199191 0.077077911 0.078264637 0.080081926 0.083021494 0.084749231 0.086071294 0.092326414 0.098728694 0.099033526 0.110857144 0.112796622 0.113298167 0.114859795 0.117456887 0.129175613 0.132704989 0.135613577 0.137864872 0.140265923 0.142181747 0.151043691 0.156515405 0.169088854 0.170679007 0.173491833 0.186510235 0.187443877 0.196448521 0.205277612 0.207373952 0.212609399 0.230644065 0.242437083 0.248887532 0.294801315 0.300533276 0.353221893 0.374471042 0.410959431 0.419944812 0.461398471 0.538780087 0.545656745 0.590549119 0.595918671 0.615607851 0.638602597 0.746742809 0.751671535 0.757477142 0.764487827 0.771006040 0.775445066 0.782030187 0.784554342 0.785798928 0.798713662 0.801292615 0.810874013 0.817185716 0.826156647 0.835471690 0.843958537 0.859074436 0.871663082 0.895527309 0.902867246 0.905107231 0.908533790 0.911787138 0.913988026 0.923311072 0.972329958 1.519438457 1.607541226</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.1857013" y3="-1.09386557" z3="10.16059649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.10101266" y3="-0.7444198" z3="9.64831301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.36157481" y3="-0.42713551" z3="9.86041497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.34395707" y3="-0.99005555" z3="11.24984343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.86309651" y3="-2.53485289" z3="9.77430689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.68745539" y3="-3.20419804" z3="10.0856769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.95824204" y3="-2.86831126" z3="10.31510832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.63008766" y3="-2.7213867" z3="8.28022358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.54877281" y3="-2.46248758" z3="7.713956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.41456894" y3="-3.78118055" z3="8.04975829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.08583251" y3="-2.0731519" z3="6.58341392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.4017553" y3="-1.19607845" z3="4.94370083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.12335935" y3="-0.65473035" z3="4.28720441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.29263911" y3="-2.20450529" z3="4.50197866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.03697045" y3="-0.50365721" z3="4.84550105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.30231637" y3="-0.51834364" z3="3.78939701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.6899638" y3="-1.11354067" z3="5.40794718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.01804893" y3="0.94741142" z3="5.32873126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.34668783" y3="0.99603743" z3="6.38358578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76472711" y3="1.52741639" z3="4.75162356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.34634761" y3="1.6350422" z3="5.20957036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.23590166" y3="2.70767941" z3="5.46130956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.68307605" y3="1.59995507" z3="4.1547324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.42711553" y3="1.02608438" z3="6.10341962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.10767112" y3="1.03052111" z3="7.16178641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.63559143" y3="-0.02217495" z3="5.83083524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.37548052" y3="1.58972047" z3="6.03253089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.6836287" y3="-2.85691879" z3="5.84882812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.90737898" y3="-1.34464481" z3="6.35216321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.68698657" y3="-0.55491261" z3="7.07869299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.56554461" y3="-1.90257025" z3="7.89952168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.06361879" y3="-1.22506001" z3="10.45631735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.93947206" y3="-1.53894921" z3="10.80372486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.72421682" y3="-1.16446732" z3="11.34069665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.034907" y3="-0.20411027" z3="10.04287328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61934233" y3="-2.18194596" z3="9.40499809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.75956905" y3="-3.18329825" z3="9.8578935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.62125584" y3="-1.85197507" z3="9.08282391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.27381562" y3="-2.31054449" z3="8.17546799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.22627993" y3="-2.81516398" z3="8.44464749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.55504995" y3="-1.31578052" z3="7.78839086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.34308288" y3="-3.12496033" z3="7.03711964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.30587072" y3="-3.42344708" z3="6.04345645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.24810683" y3="-3.71765569" z3="7.31929074">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.1857,-1.0939,10.1606;-6.101,-.7444,9.6483;-4.3616,-.4271,9.8604;-5.344,-.9901,11.2498;-4.8631,-2.5349,9.7743;-5.6875,-3.2042,10.0857;-3.9582,-2.8683,10.3151;-4.6301,-2.7214,8.2802;-5.5488,-2.4625,7.714;-4.4146,-3.7812,8.0498;-3.0858,-2.0732,6.5834;-1.4018,-1.1961,4.9437;-2.1234,-.6547,4.2872;-1.2926,-2.2045,4.502;-.037,-.5037,4.8455;.3023,-.5183,3.7894;.69,-1.1135,5.4079;-.018,.9474,5.3287;-.3467,.996,6.3836;-.7647,1.5274,4.7516;1.3463,1.635,5.2096;1.2359,2.7077,5.4613;1.6831,1.6,4.1547;2.4271,1.0261,6.1034;2.1077,1.0305,7.1618;2.6356,-.0222,5.8308;3.3755,1.5897,6.0325;-3.6836,-2.8569,5.8488;-1.9074,-1.3446,6.3522;-1.687,-.5549,7.0787;-3.5655,-1.9026,7.8995;-.0636,-1.2251,10.4563;.9395,-1.5389,10.8037;-.7242,-1.1645,11.3407;.0349,-.2041,10.0429;-.6193,-2.1819,9.405;-.7596,-3.1833,9.8579;-1.6213,-1.852,9.0828;.2738,-2.3105,8.1755;1.2263,-2.8152,8.4446;.555,-1.3158,7.7884;-.3431,-3.125,7.0371;.3059,-3.4234,6.0435;-1.2481,-3.7177,7.3193;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600034858346</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">0.000628013347 0.000138685360 0.031671647455 0.008681135901</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="126">-0.003366501 -0.000082775 0.000062737 0.000082449 0.000275170 0.000423837 0.000597229 0.000716415 0.001002120 0.001167522 0.001421486 0.002182635 0.002843913 0.003014713 0.003414766 0.004070468 0.005138445 0.006004017 0.006437973 0.007012687 0.008086530 0.009609954 0.009830466 0.013991234 0.016540332 0.018672490 0.021295430 0.023574776 0.027597083 0.029975285 0.030982426 0.032948382 0.033482940 0.035797762 0.038513982 0.039398984 0.045606916 0.046649974 0.049687934 0.050708641 0.050944171 0.052270479 0.052964748 0.055531423 0.057005810 0.061952606 0.062457775 0.068276408 0.070704103 0.073219768 0.075200379 0.077078895 0.078264514 0.080086131 0.083024394 0.084749255 0.086071944 0.092326459 0.098728680 0.099034403 0.110856997 0.112801110 0.113298536 0.114859655 0.117456889 0.129175430 0.132704631 0.135615970 0.137864621 0.140265900 0.142182293 0.151043632 0.156522148 0.169088193 0.170685715 0.173491925 0.186510950 0.187444299 0.196451362 0.205285718 0.207374139 0.212610104 0.230645960 0.242450345 0.248914637 0.294804667 0.300532968 0.353230765 0.374476995 0.410962870 0.419946103 0.461398446 0.538780399 0.545656834 0.590550154 0.595921796 0.615609661 0.638602528 0.746743064 0.751671902 0.757479242 0.764504849 0.771006194 0.775445890 0.782030320 0.784557454 0.785802227 0.798713738 0.801292584 0.810874660 0.817185624 0.826162155 0.835471617 0.843959131 0.859115521 0.871663303 0.895540657 0.902899074 0.905110812 0.908534280 0.911787196 0.913986955 0.923314840 0.972335948 1.519450447 1.607544785</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="-5.20910591" y3="-1.08608329" z3="10.14674853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.12902096" y3="-0.75556135" z3="9.62813502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.39324645" y3="-0.4102373" z3="9.84072841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.37055462" y3="-0.97234527" z3="11.23422686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.86579676" y3="-2.52795382" z3="9.77772525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.68305512" y3="-3.20573292" z3="10.09239705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.95816928" y3="-2.84357618" z3="10.32626449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.62418238" y3="-2.7268633" z3="8.28694288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.54292426" y3="-2.48296618" z3="7.71316828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.39722361" y3="-3.78751581" z3="8.06846653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.08609305" y3="-2.07151607" z3="6.58733548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.4035358" y3="-1.1936575" z3="4.94663069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.12502716" y3="-0.65208501" z3="4.29026003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.29457855" y3="-2.2020034" z3="4.50490714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.03868779" y3="-0.5013812" z3="4.84809566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.29948853" y3="-0.51415424" z3="3.79166439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.68886488" y3="-1.11226442" z3="5.40860877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.01911855" y3="0.94870583" z3="5.33395074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.34546848" y3="0.99509427" z3="6.38952266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76730738" y3="1.52937153" z3="4.75967926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.34450442" y3="1.63739568" z3="5.21315522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.23398998" y3="2.70923911" z3="5.46783409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.67876054" y3="1.60528404" z3="4.15752267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.42761582" y3="1.02692523" z3="6.10284029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.11033251" y3="1.02767476" z3="7.16180161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.63670146" y3="-0.02017246" z3="5.82666019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.37512532" y3="1.59185287" z3="6.03169778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.68373113" y3="-2.85645285" z3="5.8535585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.90888878" y3="-1.34218132" z3="6.35506944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.68646374" y3="-0.553929" z3="7.08255149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.56518864" y3="-1.90077231" z3="7.90383251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.04750425" y3="-1.23158016" z3="10.45344246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.95382735" y3="-1.55168978" z3="10.79857345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.70530412" y3="-1.16685438" z3="11.33931417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.05658423" y3="-0.21183421" z3="10.03982689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61117022" y3="-2.18448287" z3="9.40322219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.75556617" y3="-3.1848158" z3="9.85602944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.61172327" y3="-1.84907684" z3="9.08380818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.27797157" y3="-2.31696868" z3="8.17153994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.22923479" y3="-2.82442334" z3="8.43878514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.56145993" y3="-1.32369187" z3="7.78312872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.34393561" y3="-3.1297154" z3="7.03506446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.30050232" y3="-3.42844995" z3="6.03897706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.25075337" y3="-3.71916754" z3="7.31867885">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.2091,-1.0861,10.1467;-6.129,-.7556,9.6281;-4.3932,-.4102,9.8407;-5.3706,-.9723,11.2342;-4.8658,-2.528,9.7777;-5.6831,-3.2057,10.0924;-3.9582,-2.8436,10.3263;-4.6242,-2.7269,8.2869;-5.5429,-2.483,7.7132;-4.3972,-3.7875,8.0685;-3.0861,-2.0715,6.5873;-1.4035,-1.1937,4.9466;-2.125,-.6521,4.2903;-1.2946,-2.202,4.5049;-.0387,-.5014,4.8481;.2995,-.5142,3.7917;.6889,-1.1123,5.4086;-.0191,.9487,5.334;-.3455,.9951,6.3895;-.7673,1.5294,4.7597;1.3445,1.6374,5.2132;1.234,2.7092,5.4678;1.6788,1.6053,4.1575;2.4276,1.0269,6.1028;2.1103,1.0277,7.1618;2.6367,-.0202,5.8267;3.3751,1.5919,6.0317;-3.6837,-2.8565,5.8536;-1.9089,-1.3422,6.3551;-1.6865,-.5539,7.0826;-3.5652,-1.9008,7.9038;-.0475,-1.2316,10.4534;.9538,-1.5517,10.7986;-.7053,-1.1669,11.3393;.0566,-.2118,10.0398;-.6112,-2.1845,9.4032;-.7556,-3.1848,9.856;-1.6117,-1.8491,9.0838;.278,-2.317,8.1715;1.2292,-2.8244,8.4388;.5615,-1.3237,7.7831;-.3439,-3.1297,7.0351;.3005,-3.4284,6.039;-1.2508,-3.7192,7.3187;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600034459184</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">0.001030610318 0.000209143308 0.032293083001 0.008646652531</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="126">-0.003364770 -0.000073360 0.000063763 0.000083231 0.000282131 0.000430456 0.000621891 0.000762685 0.001008871 0.001178496 0.001422232 0.002182594 0.002844683 0.003016246 0.003414090 0.004070323 0.005138969 0.006007306 0.006438697 0.007015075 0.008090467 0.009611005 0.009829913 0.013991148 0.016540118 0.018672620 0.021295514 0.023575739 0.027597071 0.029975568 0.030984328 0.032948374 0.033482955 0.035797737 0.038513979 0.039398971 0.045606912 0.046650867 0.049688008 0.050708798 0.050944538 0.052270418 0.052964471 0.055526094 0.057005680 0.061967135 0.062464435 0.068276516 0.070703867 0.073219923 0.075206143 0.077080676 0.078264765 0.080095617 0.083029351 0.084749635 0.086072816 0.092326457 0.098728814 0.099036570 0.110856977 0.112805531 0.113298648 0.114859968 0.117457027 0.129175314 0.132703968 0.135618732 0.137864661 0.140266075 0.142182252 0.151043792 0.156519320 0.169087503 0.170696261 0.173492494 0.186513910 0.187445914 0.196460704 0.205307546 0.207373575 0.212637740 0.230649673 0.242563169 0.248966582 0.294838728 0.300535586 0.353264021 0.374487266 0.410983460 0.419955260 0.461400279 0.538780756 0.545656856 0.590550236 0.595925203 0.615610975 0.638604445 0.746743311 0.751672816 0.757484288 0.764520059 0.771006734 0.775446521 0.782030352 0.784564255 0.785803498 0.798713821 0.801292822 0.810874866 0.817185726 0.826171467 0.835472099 0.843960779 0.859182372 0.871663148 0.895543019 0.902920331 0.905112310 0.908535241 0.911787396 0.914010523 0.923314617 0.972335366 1.519462775 1.607547151</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="-5.22855117" y3="-1.07515867" z3="10.13215237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.14286347" y3="-0.75244992" z3="9.60073254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.41183141" y3="-0.40133398" z3="9.82762284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.40284771" y3="-0.95034301" z3="11.21689387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.87682819" y3="-2.51851811" z3="9.78139146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.69474797" y3="-3.19470418" z3="10.0950422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.97470242" y3="-2.82585344" z3="10.342127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.6192943" y3="-2.73196081" z3="8.29484819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.53224889" y3="-2.49646745" z3="7.70974686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.38741161" y3="-3.79392732" z3="8.08954426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.08317727" y3="-2.07446752" z3="6.59509884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.40728306" y3="-1.1902314" z3="4.95062515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.13007516" y3="-0.64696041" z3="4.29684815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.30012603" y3="-2.19785094" z3="4.50642528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.04239102" y3="-0.49823727" z3="4.8497708">
                           <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="0.68662142" y3="-1.11005995" z3="5.40742481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.02137836" y3="0.95115046" z3="5.33781137">
                           <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="-0.7709023" y3="1.53277662" z3="4.76620317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.34208676" y3="1.63985875" z3="5.21477587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.23230162" y3="2.71141598" z3="5.47099163">
                           <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="a24" x3="2.42714493" y3="1.02824133" z3="6.10128233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.11225747" y3="1.02796134" z3="7.16092663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.6353265" y3="-0.01860194" z3="5.82345246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.3746835" y3="1.59303022" z3="6.02863773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.68104097" y3="-2.85989107" z3="5.86207391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.90925752" y3="-1.34107932" z3="6.36005858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.68579339" y3="-0.5539898" z3="7.08849171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5593379" y3="-1.90744875" z3="7.91351213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.03626588" y3="-1.23987311" z3="10.45133112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.96872664" y3="-1.55494753" z3="10.79193318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.69105747" y3="-1.17982263" z3="11.33999802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.06041934" y3="-0.21857996" z3="10.03835898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.59925943" y3="-2.19495551" z3="9.40239869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.73748888" y3="-3.19670071" z3="9.8549323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.602681" y3="-1.86365417" z3="9.08643792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.28686128" y3="-2.32223039" z3="8.16774631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.2406334" y3="-2.8275613" z3="8.43074399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.56611937" y3="-1.32707584" z3="7.78046002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.33645908" y3="-3.13390542" z3="7.03147863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.30504845" y3="-3.42840658" z3="6.03242605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.24317659" y3="-3.72327886" z3="7.31455773">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.2286,-1.0752,10.1322;-6.1429,-.7524,9.6007;-4.4118,-.4013,9.8276;-5.4028,-.9503,11.2169;-4.8768,-2.5185,9.7814;-5.6947,-3.1947,10.095;-3.9747,-2.8259,10.3421;-4.6193,-2.732,8.2948;-5.5322,-2.4965,7.7097;-4.3874,-3.7939,8.0895;-3.0832,-2.0745,6.5951;-1.4073,-1.1902,4.9506;-2.1301,-.647,4.2968;-1.3001,-2.1979,4.5064;-.0424,-.4982,4.8498;.2931,-.5095,3.7924;.6866,-1.1101,5.4074;-.0214,.9512,5.3378;-.3452,.996,6.3943;-.7709,1.5328,4.7662;1.3421,1.6399,5.2148;1.2323,2.7114,5.471;1.674,1.6089,4.1584;2.4271,1.0282,6.1013;2.1123,1.028,7.1609;2.6353,-.0186,5.8235;3.3747,1.593,6.0286;-3.681,-2.8599,5.8621;-1.9093,-1.3411,6.3601;-1.6858,-.554,7.0885;-3.5593,-1.9074,7.9135;-.0363,-1.2399,10.4513;.9687,-1.5549,10.7919;-.6911,-1.1798,11.34;.0604,-.2186,10.0384;-.5993,-2.195,9.4024;-.7375,-3.1967,9.8549;-1.6027,-1.8637,9.0864;.2869,-2.3222,8.1677;1.2406,-2.8276,8.4307;.5661,-1.3271,7.7805;-.3365,-3.1339,7.0315;.305,-3.4284,6.0324;-1.2432,-3.7233,7.3146;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600036103122</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">0.000669941741 0.000139793595 0.029819518935 0.008704549910</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="126">-0.003368145 -0.000061942 0.000065229 0.000083170 0.000287513 0.000430833 0.000620511 0.000808644 0.001020056 0.001198805 0.001422414 0.002182679 0.002845647 0.003016973 0.003413904 0.004070347 0.005139779 0.006012496 0.006439610 0.007017619 0.008096447 0.009612312 0.009829401 0.013991060 0.016539633 0.018672676 0.021295438 0.023576048 0.027597065 0.029976032 0.030986287 0.032948368 0.033483281 0.035797732 0.038514002 0.039398817 0.045606906 0.046651142 0.049687989 0.050710244 0.050944618 0.052270403 0.052965234 0.055528743 0.057005323 0.061967372 0.062463820 0.068276388 0.070703603 0.073219989 0.075209614 0.077081286 0.078264889 0.080104492 0.083033904 0.084749647 0.086072920 0.092326472 0.098729075 0.099038720 0.110856982 0.112812823 0.113298916 0.114859962 0.117457015 0.129174857 0.132704123 0.135620415 0.137864488 0.140266063 0.142182285 0.151043786 0.156533990 0.169091439 0.170705403 0.173494041 0.186515143 0.187446497 0.196461186 0.205313306 0.207376480 0.212637697 0.230648827 0.242554466 0.248987937 0.294843269 0.300535309 0.353264457 0.374492279 0.410984719 0.419957067 0.461401385 0.538781854 0.545657233 0.590550273 0.595927671 0.615610898 0.638604282 0.746743385 0.751674674 0.757485627 0.764542915 0.771007062 0.775447164 0.782030315 0.784570602 0.785805723 0.798714656 0.801293417 0.810874826 0.817186007 0.826183557 0.835472101 0.843963063 0.859239759 0.871663625 0.895570729 0.902963497 0.905117011 0.908536183 0.911787385 0.914010316 0.923321061 0.972335205 1.519481021 1.607547262</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="-5.24938314" y3="-1.06437406" z3="10.1171032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.16849846" y3="-0.76214106" z3="9.58018093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.44165093" y3="-0.38182249" z3="9.80443381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.42554183" y3="-0.92809326" z3="11.19957424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.87739296" y3="-2.50840942" z3="9.7860436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.68785187" y3="-3.19239873" z3="10.10465018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.97281692" y3="-2.79666984" z3="10.35428606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.61183777" y3="-2.73637606" z3="8.30359691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.52442212" y3="-2.51693237" z3="7.71135541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.36874571" y3="-3.79890799" z3="8.1120543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.08136557" y3="-2.07510753" z3="6.60013454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.40888851" y3="-1.18811598" z3="4.95369658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.13340771" y3="-0.64391464" z3="4.30265581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.3021485" y3="-2.19476677" z3="4.50752126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.04458371" y3="-0.49529355" z3="4.85114539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.28830368" y3="-0.50391543" z3="3.79292225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.68596184" y3="-1.10821131" z3="5.40563336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.02280094" y3="0.952942" z3="5.34262474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.34317264" y3="0.99511412" z3="6.40028802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.77443419" y3="1.53569592" z3="4.77481252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.33998191" y3="1.64248641" z3="5.21693181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.23067812" y3="2.71321693" z3="5.47713928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.66802216" y3="1.6151544" z3="4.15910528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.42858696" y3="1.02819169" z3="6.09755435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.11744869" y3="1.02391619" z3="7.1584433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.63642487" y3="-0.01761281" z3="5.815179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.37554304" y3="1.59374999" z3="6.0236014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.67847258" y3="-2.86251869" z3="5.86863383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.90765817" y3="-1.34182465" z3="6.36406164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.68422639" y3="-0.5546232" z3="7.09240798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5578284" y3="-1.90526739" z3="7.91790743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.02907512" y3="-1.2508978" z3="10.45196775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.97600886" y3="-1.56690212" z3="10.79049498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.68262211" y3="-1.19321442" z3="11.34156358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.06715624" y3="-0.22878272" z3="10.04177124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.59318194" y3="-2.20288104" z3="9.40095229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.73051714" y3="-3.20580147" z3="9.85066046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.59687478" y3="-1.87063056" z3="9.08747237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.29091195" y3="-2.32630799" z3="8.16458665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.24499088" y3="-2.83240661" z3="8.42447333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.56948354" y3="-1.33004192" z3="7.78001942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.33435537" y3="-3.13431749" z3="7.0267244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.30591533" y3="-3.4262423" z3="6.02607876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.24002437" y3="-3.72535666" z3="7.30992922">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.2494,-1.0644,10.1171;-6.1685,-.7621,9.5802;-4.4417,-.3818,9.8044;-5.4255,-.9281,11.1996;-4.8774,-2.5084,9.786;-5.6879,-3.1924,10.1047;-3.9728,-2.7967,10.3543;-4.6118,-2.7364,8.3036;-5.5244,-2.5169,7.7114;-4.3687,-3.7989,8.1121;-3.0814,-2.0751,6.6001;-1.4089,-1.1881,4.9537;-2.1334,-.6439,4.3027;-1.3021,-2.1948,4.5075;-.0446,-.4953,4.8511;.2883,-.5039,3.7929;.686,-1.1082,5.4056;-.0228,.9529,5.3426;-.3432,.9951,6.4003;-.7744,1.5357,4.7748;1.34,1.6425,5.2169;1.2307,2.7132,5.4771;1.668,1.6152,4.1591;2.4286,1.0282,6.0976;2.1174,1.0239,7.1584;2.6364,-.0176,5.8152;3.3755,1.5937,6.0236;-3.6785,-2.8625,5.8686;-1.9077,-1.3418,6.3641;-1.6842,-.5546,7.0924;-3.5578,-1.9053,7.9179;-.0291,-1.2509,10.452;.976,-1.5669,10.7905;-.6826,-1.1932,11.3416;.0672,-.2288,10.0418;-.5932,-2.2029,9.401;-.7305,-3.2058,9.8507;-1.5969,-1.8706,9.0875;.2909,-2.3263,8.1646;1.245,-2.8324,8.4245;.5695,-1.33,7.78;-.3344,-3.1343,7.0267;.3059,-3.4262,6.0261;-1.24,-3.7254,7.3099;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600035568852</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">0.000972410569 0.000193998829 0.028993422380 0.008669862070</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="126">-0.003373110 -0.000083688 0.000069940 0.000088643 0.000286660 0.000441457 0.000627079 0.000831795 0.001038175 0.001237388 0.001422380 0.002184286 0.002845440 0.003016880 0.003417330 0.004072785 0.005143020 0.006012308 0.006440856 0.007020557 0.008099005 0.009614400 0.009829169 0.013991179 0.016539100 0.018672664 0.021295404 0.023576001 0.027597411 0.029980109 0.030987287 0.032948389 0.033483133 0.035797891 0.038514000 0.039398895 0.045606933 0.046651177 0.049688392 0.050711362 0.050944641 0.052270332 0.052965687 0.055520556 0.057004657 0.061976211 0.062470783 0.068276216 0.070703637 0.073219828 0.075217787 0.077081244 0.078264982 0.080120559 0.083048989 0.084749886 0.086072937 0.092326599 0.098730184 0.099041269 0.110857029 0.112818749 0.113298840 0.114860014 0.117457137 0.129175976 0.132703604 0.135623240 0.137864414 0.140266052 0.142182322 0.151043749 0.156532633 0.169089531 0.170712856 0.173494291 0.186518418 0.187450483 0.196472022 0.205317303 0.207375072 0.212684628 0.230647178 0.242604658 0.248996066 0.294878912 0.300540370 0.353290101 0.374495829 0.410989448 0.419967148 0.461401636 0.538781811 0.545657319 0.590550301 0.595928125 0.615611479 0.638604567 0.746743349 0.751675179 0.757485750 0.764552519 0.771007058 0.775447587 0.782030411 0.784570747 0.785805882 0.798715421 0.801294332 0.810874845 0.817186009 0.826196650 0.835472232 0.843966008 0.859318522 0.871665825 0.895571287 0.902975703 0.905120710 0.908538752 0.911787367 0.914027933 0.923322989 0.972336794 1.519480325 1.607547347</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="-5.26412114" y3="-1.052534" z3="10.10187504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.17578635" y3="-0.75514564" z3="9.55192101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.45328127" y3="-0.37439979" z3="9.79219635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.45453525" y3="-0.90575246" z3="11.18135897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.88711928" y3="-2.49773545" z3="9.78822946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.69940556" y3="-3.17854054" z3="10.10619917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.98854056" y3="-2.7795681" z3="10.36747236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.60665914" y3="-2.73984073" z3="8.31018742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.51380649" y3="-2.52893947" z3="7.70724342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.35876013" y3="-3.80351783" z3="8.1320133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.07845866" y3="-2.07693442" z3="6.60607555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.40853387" y3="-1.18928722" z3="4.95737418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.13539806" y3="-0.64735293" z3="4.30728059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.2994403" y3="-2.19587136" z3="4.51153397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.04608697" y3="-0.4931301" z3="4.85274158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.28553697" y3="-0.50142942" z3="3.79421201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.68652738" y3="-1.10405613" z3="5.40649767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.02694998" y3="0.95524289" z3="5.3435052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.34557555" y3="0.99694271" z3="6.40159877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.78095078" y3="1.53583397" z3="4.77689426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.33385684" y3="1.64819349" z3="5.21500208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.22249992" y3="2.7184832" z3="5.47552624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.6598307" y3="1.62194531" z3="4.15666315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.42565304" y3="1.03657252" z3="6.09306947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.11625782" y3="1.03028921" z3="7.15430058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.63620468" y3="-0.00818797" z3="5.80951059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.37070997" y3="1.60513993" z3="6.01795776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.67820404" y3="-2.86190888" z3="5.87413246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.90481693" y3="-1.34377161" z3="6.36837583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.67859935" y3="-0.55829935" z3="7.09776075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55147005" y3="-1.91043816" z3="7.92560985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.01543221" y3="-1.26712758" z3="10.45672494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.98884655" y3="-1.58924695" z3="10.79185248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.66716465" y3="-1.21120283" z3="11.34781871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.08457359" y3="-0.24333402" z3="10.05173139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.58541359" y3="-2.21132825" z3="9.40179111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.72606653" y3="-3.21587135" z3="9.84664575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.58837128" y3="-1.87374744" z3="9.09178749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.29621715" y3="-2.33234329" z3="8.16341568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.2502038" y3="-2.84010675" z3="8.42051189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.57525988" y3="-1.3353732" z3="7.78097902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.33154989" y3="-3.13724105" z3="7.02470092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.30643229" y3="-3.42634515" z3="6.0216788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.2364745" y3="-3.72934646" z3="7.30841563">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.2641,-1.0525,10.1019;-6.1758,-.7551,9.5519;-4.4533,-.3744,9.7922;-5.4545,-.9058,11.1814;-4.8871,-2.4977,9.7882;-5.6994,-3.1785,10.1062;-3.9885,-2.7796,10.3675;-4.6067,-2.7398,8.3102;-5.5138,-2.5289,7.7072;-4.3588,-3.8035,8.132;-3.0785,-2.0769,6.6061;-1.4085,-1.1893,4.9574;-2.1354,-.6474,4.3073;-1.2994,-2.1959,4.5115;-.0461,-.4931,4.8527;.2855,-.5014,3.7942;.6865,-1.1041,5.4065;-.0269,.9552,5.3435;-.3456,.9969,6.4016;-.781,1.5358,4.7769;1.3339,1.6482,5.215;1.2225,2.7185,5.4755;1.6598,1.6219,4.1567;2.4257,1.0366,6.0931;2.1163,1.0303,7.1543;2.6362,-.0082,5.8095;3.3707,1.6051,6.018;-3.6782,-2.8619,5.8741;-1.9048,-1.3438,6.3684;-1.6786,-.5583,7.0978;-3.5515,-1.9104,7.9256;-.0154,-1.2671,10.4567;.9888,-1.5892,10.7919;-.6672,-1.2112,11.3478;.0846,-.2433,10.0517;-.5854,-2.2113,9.4018;-.7261,-3.2159,9.8466;-1.5884,-1.8737,9.0918;.2962,-2.3323,8.1634;1.2502,-2.8401,8.4205;.5753,-1.3354,7.781;-.3315,-3.1372,7.0247;.3064,-3.4263,6.0217;-1.2365,-3.7293,7.3084;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600035663064</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">0.001004735503 0.000184017140 0.029865196827 0.008671112127</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="126">-0.003372263 -0.000134030 0.000069663 0.000089468 0.000286241 0.000447668 0.000640400 0.000840867 0.001060479 0.001323384 0.001423399 0.002191423 0.002845308 0.003016821 0.003416987 0.004074350 0.005160854 0.006013105 0.006443181 0.007020210 0.008099773 0.009618271 0.009829501 0.013991571 0.016539346 0.018673497 0.021295470 0.023575980 0.027597743 0.029988892 0.030989179 0.032948572 0.033483059 0.035798432 0.038514038 0.039399211 0.045607437 0.046651067 0.049690027 0.050714777 0.050945092 0.052271034 0.052970350 0.055520997 0.057004565 0.061981676 0.062476473 0.068276420 0.070705032 0.073220250 0.075223155 0.077081981 0.078265565 0.080141225 0.083071358 0.084752163 0.086072998 0.092326512 0.098731839 0.099047534 0.110856999 0.112832673 0.113299159 0.114860091 0.117457185 0.129176103 0.132702232 0.135625858 0.137864579 0.140266218 0.142182314 0.151043910 0.156559015 0.169095436 0.170727864 0.173495568 0.186523731 0.187454114 0.196482211 0.205316077 0.207375778 0.212700686 0.230650725 0.242605856 0.248994695 0.294883951 0.300541463 0.353295269 0.374495916 0.410992087 0.419971771 0.461404281 0.538782168 0.545657365 0.590550322 0.595928443 0.615612913 0.638608308 0.746743503 0.751675573 0.757486658 0.764567677 0.771007107 0.775448000 0.782030605 0.784573189 0.785806490 0.798726600 0.801305157 0.810875211 0.817186081 0.826227751 0.835473497 0.843968976 0.859428472 0.871669233 0.895626781 0.902999474 0.905145697 0.908541424 0.911787408 0.914026172 0.923330012 0.972337877 1.519482447 1.607547573</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="-5.28293794" y3="-1.0400519" z3="10.08677179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.20090901" y3="-0.7634671" z3="9.53412989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.4818456" y3="-0.35266571" z3="9.76656872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.47144313" y3="-0.8824423" z3="11.16387161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.88766556" y3="-2.4858108" z3="9.79181517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.69299599" y3="-3.17378982" z3="10.11497346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.98659292" y3="-2.74970291" z3="10.37716294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.60090488" y3="-2.74085831" z3="8.31805189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.50617201" y3="-2.54078811" z3="7.70985344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.34705735" y3="-3.804732" z3="8.15163072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.0762688" y3="-2.07784605" z3="6.61051556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.4088607" y3="-1.18928177" z3="4.95990094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.13823166" y3="-0.645969" z3="4.31352538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.30068955" y3="-2.19456643" z3="4.51068067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.0473466" y3="-0.49163714" z3="4.8534043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.28261858" y3="-0.49915393" z3="3.79430238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.68678115" y3="-1.10208522" z3="5.40587279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.02959607" y3="0.95669775" z3="5.34476922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.34682721" y3="0.99761307" z3="6.40335176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.78528237" y3="1.53641852" z3="4.77934307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.32991316" y3="1.65183488" z3="5.21486005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.21725049" y3="2.72177734" z3="5.47666262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.65422303" y3="1.62709051" z3="4.15592816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.4240476" y3="1.04095878" z3="6.09072654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.11581988" y3="1.0321212" z3="7.15233189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.6364901" y3="-0.00293268" z3="5.80497114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.36781618" y3="1.61168411" z3="6.01569754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.67769007" y3="-2.86166088" z3="5.87902296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.90074549" y3="-1.347621" z3="6.37225495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.67341061" y3="-0.56254286" z3="7.10171942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54858982" y3="-1.90911149" z3="7.92966772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.00767094" y3="-1.28271727" z3="10.46051348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.99835813" y3="-1.60466585" z3="10.79140483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.6573743" y3="-1.23293589" z3="11.35356292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.08920849" y3="-0.25625388" z3="10.06059309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.57852533" y3="-2.22264941" z3="9.40219335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.71700249" y3="-3.22977849" z3="9.84258432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.58264397" y3="-1.88459995" z3="9.09575974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.30086417" y3="-2.33681771" z3="8.16151952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.25606859" y3="-2.84454432" z3="8.4145022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.57782019" y3="-1.33763565" z3="7.78284335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.32840581" y3="-3.13795991" z3="7.02078804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.30951053" y3="-3.42490813" z3="6.01693372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.23146583" y3="-3.73262501" z3="7.3048356">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.2829,-1.0401,10.0868;-6.2009,-.7635,9.5341;-4.4818,-.3527,9.7666;-5.4714,-.8824,11.1639;-4.8877,-2.4858,9.7918;-5.693,-3.1738,10.115;-3.9866,-2.7497,10.3772;-4.6009,-2.7409,8.3181;-5.5062,-2.5408,7.7099;-4.3471,-3.8047,8.1516;-3.0763,-2.0778,6.6105;-1.4089,-1.1893,4.9599;-2.1382,-.646,4.3135;-1.3007,-2.1946,4.5107;-.0473,-.4916,4.8534;.2826,-.4992,3.7943;.6868,-1.1021,5.4059;-.0296,.9567,5.3448;-.3468,.9976,6.4034;-.7853,1.5364,4.7793;1.3299,1.6518,5.2149;1.2173,2.7218,5.4767;1.6542,1.6271,4.1559;2.424,1.041,6.0907;2.1158,1.0321,7.1523;2.6365,-.0029,5.805;3.3678,1.6117,6.0157;-3.6777,-2.8617,5.879;-1.9007,-1.3476,6.3723;-1.6734,-.5625,7.1017;-3.5486,-1.9091,7.9297;-.0077,-1.2827,10.4605;.9984,-1.6047,10.7914;-.6574,-1.2329,11.3536;.0892,-.2563,10.0606;-.5785,-2.2226,9.4022;-.717,-3.2298,9.8426;-1.5826,-1.8846,9.0958;.3009,-2.3368,8.1615;1.2561,-2.8445,8.4145;.5778,-1.3376,7.7828;-.3284,-3.138,7.0208;.3095,-3.4249,6.0169;-1.2315,-3.7326,7.3048;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600033665906</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">0.001087020714 0.000240226431 0.031627622095 0.008707226328</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="126">-0.003374006 -0.000244181 0.000069742 0.000090381 0.000285980 0.000448212 0.000653587 0.000839958 0.001072846 0.001413455 0.001505463 0.002209319 0.002845434 0.003017118 0.003417108 0.004076304 0.005203817 0.006018576 0.006447493 0.007029252 0.008099873 0.009618468 0.009831429 0.013991822 0.016541867 0.018674991 0.021295469 0.023576157 0.027598252 0.030007402 0.030996001 0.032948820 0.033483078 0.035798889 0.038514070 0.039402229 0.045609736 0.046651579 0.049691810 0.050716997 0.050945324 0.052271752 0.052973632 0.055517758 0.057003886 0.061996859 0.062491310 0.068276029 0.070705441 0.073220722 0.075228753 0.077083124 0.078266164 0.080179858 0.083099255 0.084757501 0.086073045 0.092326360 0.098733877 0.099064943 0.110856995 0.112843883 0.113299675 0.114859995 0.117457175 0.129176814 0.132701997 0.135630314 0.137864654 0.140266183 0.142182810 0.151044072 0.156588703 0.169103205 0.170748214 0.173496381 0.186541852 0.187471811 0.196519999 0.205315182 0.207382619 0.212736209 0.230651643 0.242669070 0.248994981 0.294892864 0.300544552 0.353331866 0.374497216 0.411033160 0.419982498 0.461410457 0.538782178 0.545657394 0.590550575 0.595932018 0.615618324 0.638619052 0.746743522 0.751675643 0.757488417 0.764569535 0.771007100 0.775448037 0.782031179 0.784580161 0.785806518 0.798762066 0.801328419 0.810875380 0.817186635 0.826289545 0.835474224 0.843971665 0.859553105 0.871669470 0.895659848 0.903016727 0.905178620 0.908545028 0.911787351 0.914038399 0.923334800 0.972349983 1.519482305 1.607552598</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="-5.29457365" y3="-1.02801537" z3="10.07015033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.20310556" y3="-0.75606044" z3="9.50250227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.48920333" y3="-0.34693747" z3="9.75422943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.50063703" y3="-0.857976" z3="11.14383068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.89351173" y3="-2.47480236" z3="9.79574136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.69975895" y3="-3.15962318" z3="10.12022496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.99834595" y3="-2.72991901" z3="10.39268907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.59155696" y3="-2.74884247" z3="8.32702345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.49428251" y3="-2.56788766" z3="7.7057345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.32412533" y3="-3.81453136" z3="8.17988059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.07382183" y3="-2.08008675" z3="6.61615141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.41038327" y3="-1.18851918" z3="4.9627499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.14283044" y3="-0.64555085" z3="4.31982973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.30125803" y3="-2.19281496" z3="4.51187157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.0503697" y3="-0.48838679" z3="4.85369925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.27686994" y3="-0.49381692" z3="3.79370451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.68590232" y3="-1.09882106" z3="5.40334481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.03317937" y3="0.95919467" z3="5.3473699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.34842803" y3="0.99813872" z3="6.40666928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.79041275" y3="1.53929397" z3="4.78427684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.32560866" y3="1.65557672" z3="5.21615376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.21266761" y3="2.72492104" z3="5.48051916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.64779333" y3="1.63332487" z3="4.15645883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.42202929" y3="1.04349573" z3="6.08851622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.11571646" y3="1.03156674" z3="7.15070268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.6350648" y3="0.00053004" z3="5.79967595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.36510135" y3="1.61537239" z3="6.01328719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.67680365" y3="-2.86323787" z3="5.88517386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.89752883" y3="-1.35043957" z3="6.37633351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.66918476" y3="-0.56594146" z3="7.10613934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54369593" y3="-1.91209405" z3="7.93601975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.00134049" y3="-1.29567649" z3="10.46313093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="1.00543214" y3="-1.62362888" z3="10.79293728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.64800533" y3="-1.24639549" z3="11.35616257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.10323772" y3="-0.26845313" z3="10.06766234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.57373046" y3="-2.22841947" z3="9.40071187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.71544176" y3="-3.23684227" z3="9.83636555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.57682249" y3="-1.88562108" z3="9.09692242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.30376718" y3="-2.34008475" z3="8.15867752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.25794694" y3="-2.85068405" z3="8.4090613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.58261354" y3="-1.34037962" z3="7.78330292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.32825468" y3="-3.13632465" z3="7.01578764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.3085404" y3="-3.42056525" z3="6.00991839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.22874164" y3="-3.73464763" z3="7.301078">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.2946,-1.028,10.0702;-6.2031,-.7561,9.5025;-4.4892,-.3469,9.7542;-5.5006,-.858,11.1438;-4.8935,-2.4748,9.7957;-5.6998,-3.1596,10.1202;-3.9983,-2.7299,10.3927;-4.5916,-2.7488,8.327;-5.4943,-2.5679,7.7057;-4.3241,-3.8145,8.1799;-3.0738,-2.0801,6.6162;-1.4104,-1.1885,4.9627;-2.1428,-.6456,4.3198;-1.3013,-2.1928,4.5119;-.0504,-.4884,4.8537;.2769,-.4938,3.7937;.6859,-1.0988,5.4033;-.0332,.9592,5.3474;-.3484,.9981,6.4067;-.7904,1.5393,4.7843;1.3256,1.6556,5.2162;1.2127,2.7249,5.4805;1.6478,1.6333,4.1565;2.422,1.0435,6.0885;2.1157,1.0316,7.1507;2.6351,.0005,5.7997;3.3651,1.6154,6.0133;-3.6768,-2.8632,5.8852;-1.8975,-1.3504,6.3763;-1.6692,-.5659,7.1061;-3.5437,-1.9121,7.936;.0013,-1.2957,10.4631;1.0054,-1.6236,10.7929;-.648,-1.2464,11.3562;.1032,-.2685,10.0677;-.5737,-2.2284,9.4007;-.7154,-3.2368,9.8364;-1.5768,-1.8856,9.0969;.3038,-2.3401,8.1587;1.2579,-2.8507,8.4091;.5826,-1.3404,7.7833;-.3283,-3.1363,7.0158;.3085,-3.4206,6.0099;-1.2287,-3.7346,7.3011;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600027472389</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">0.002247966854 0.000407114128 0.025817395766 0.008703065896</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="126">-0.003376662 -0.000643212 0.000069715 0.000091674 0.000286204 0.000481792 0.000651103 0.000891554 0.001072370 0.001425831 0.001664626 0.002248841 0.002847889 0.003017142 0.003418523 0.004079098 0.005314662 0.006031850 0.006458313 0.007186468 0.008119709 0.009621571 0.009940293 0.013993428 0.016563123 0.018679244 0.021295759 0.023582103 0.027598691 0.030040767 0.031025527 0.032949105 0.033486152 0.035798781 0.038514169 0.039417996 0.045621631 0.046662282 0.049692152 0.050719770 0.050946154 0.052273315 0.052978715 0.055544148 0.057003091 0.062003096 0.062499112 0.068276004 0.070704981 0.073220342 0.075226646 0.077083740 0.078266476 0.080206815 0.083105261 0.084762194 0.086073257 0.092326214 0.098735885 0.099110910 0.110857194 0.112855989 0.113301299 0.114859988 0.117457341 0.129176982 0.132700360 0.135630156 0.137864957 0.140266458 0.142185696 0.151044168 0.156724199 0.169214588 0.170780277 0.173504945 0.186579650 0.187504135 0.196556072 0.205317865 0.207382314 0.212729389 0.230656523 0.242643621 0.248999120 0.294896733 0.300544292 0.353328246 0.374500299 0.411457840 0.419982510 0.461447111 0.538784390 0.545657412 0.590558059 0.595940872 0.615676738 0.638672342 0.746743582 0.751676161 0.757489051 0.764568901 0.771007091 0.775449182 0.782038667 0.784585545 0.785808109 0.798874760 0.801383629 0.810875664 0.817188485 0.826423200 0.835474360 0.843973384 0.859590895 0.871669973 0.895810869 0.903082423 0.905227666 0.908549474 0.911787463 0.914037467 0.923351077 0.972365809 1.519481835 1.607560257</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="-5.31400773" y3="-1.01845674" z3="10.05308594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.22545146" y3="-0.76492469" z3="9.47833795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.51502072" y3="-0.33013996" z3="9.72959908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.52235092" y3="-0.83766784" z3="11.12288968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.89933878" y3="-2.46623656" z3="9.7976899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.70258071" y3="-3.15445463" z3="10.1248076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.00453855" y3="-2.70763527" z3="10.40141472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.58939172" y3="-2.74826744" z3="8.33427356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.48441975" y3="-2.56215575" z3="7.71250968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.33041078" y3="-3.81158449" z3="8.19088273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.0705173" y3="-2.08438049" z3="6.62192232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.41152108" y3="-1.18943712" z3="4.96597376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.14614675" y3="-0.64787665" z3="4.32448992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.30087748" y3="-2.1932643" z3="4.51429374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.05317346" y3="-0.48639124" z3="4.85497721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.27185506" y3="-0.48987771" z3="3.79434786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.6854164" y3="-1.0960" z3="5.4023333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.03748073" y3="0.96058361" z3="5.35030616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.35031867" y3="0.99770908" z3="6.41035838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.79702958" y3="1.53999423" z3="4.78970998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.31983478" y3="1.65944981" z3="5.21666562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.20579783" y3="2.72816809" z3="5.48279208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.63948778" y3="1.63926225" z3="4.15618626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.41939379" y3="1.04799679" z3="6.08539734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.11572609" y3="1.03412843" z3="7.1482813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.63335536" y3="0.00583588" z3="5.79465325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.36139889" y3="1.62143743" z3="6.00854142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.6759437" y3="-2.86540594" z3="5.8906708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.89606694" y3="-1.35285424" z3="6.38004372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.665377" y3="-0.5702952" z3="7.11117268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53564322" y3="-1.92042802" z3="7.94420268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.0165197" y3="-1.30966278" z3="10.46704277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="1.02009101" y3="-1.64299414" z3="10.7937729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.63149131" y3="-1.26232018" z3="11.36138986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.1216359" y3="-0.28063298" z3="10.07638402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.56363613" y3="-2.23548483" z3="9.40125428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.70781918" y3="-3.24559227" z3="9.83246838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.56639424" y3="-1.88838392" z3="9.10100103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.31160005" y3="-2.34436546" z3="8.15726846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.26693246" y3="-2.85440509" z3="8.4052044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.58879128" y3="-1.34371783" z3="7.78267046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.32131374" y3="-3.14005045" z3="7.01469001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.31315916" y3="-3.42052977" z3="6.00648722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.22109568" y3="-3.73930435" z3="7.29992844">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.314,-1.0185,10.0531;-6.2255,-.7649,9.4783;-4.515,-.3301,9.7296;-5.5224,-.8377,11.1229;-4.8993,-2.4662,9.7977;-5.7026,-3.1545,10.1248;-4.0045,-2.7076,10.4014;-4.5894,-2.7483,8.3343;-5.4844,-2.5622,7.7125;-4.3304,-3.8116,8.1909;-3.0705,-2.0844,6.6219;-1.4115,-1.1894,4.966;-2.1461,-.6479,4.3245;-1.3009,-2.1933,4.5143;-.0532,-.4864,4.855;.2719,-.4899,3.7943;.6854,-1.096,5.4023;-.0375,.9606,5.3503;-.3503,.9977,6.4104;-.797,1.54,4.7897;1.3198,1.6594,5.2167;1.2058,2.7282,5.4828;1.6395,1.6393,4.1562;2.4194,1.048,6.0854;2.1157,1.0341,7.1483;2.6334,.0058,5.7947;3.3614,1.6214,6.0085;-3.6759,-2.8654,5.8907;-1.8961,-1.3529,6.38;-1.6654,-.5703,7.1112;-3.5356,-1.9204,7.9442;.0165,-1.3097,10.467;1.0201,-1.643,10.7938;-.6315,-1.2623,11.3614;.1216,-.2806,10.0764;-.5636,-2.2355,9.4013;-.7078,-3.2456,9.8325;-1.5664,-1.8884,9.101;.3116,-2.3444,8.1573;1.2669,-2.8544,8.4052;.5888,-1.3437,7.7827;-.3213,-3.1401,7.0147;.3132,-3.4205,6.0065;-1.2211,-3.7393,7.2999;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600013892163</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">0.004169746945 0.000603952821 0.029303960739 0.008701325229</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="126">-0.003376898 -0.001504638 0.000070006 0.000092309 0.000286114 0.000479151 0.000657698 0.000907871 0.001072534 0.001455063 0.001659847 0.002243911 0.002850546 0.003017099 0.003419567 0.004079493 0.005422706 0.006043032 0.006465413 0.007633875 0.008236810 0.009635997 0.010699696 0.013995908 0.016702962 0.018698626 0.021300049 0.023601463 0.027598964 0.030085703 0.031127743 0.032949440 0.033500724 0.035800823 0.038516419 0.039491012 0.045649943 0.046700471 0.049692229 0.050722721 0.050945957 0.052274671 0.052981333 0.055544571 0.057002781 0.062011909 0.062517413 0.068276008 0.070705267 0.073221783 0.075249262 0.077083728 0.078267490 0.080213244 0.083107233 0.084762100 0.086073811 0.092326351 0.098737206 0.099211778 0.110861031 0.112855064 0.113302716 0.114860032 0.117461229 0.129188135 0.132706856 0.135637793 0.137865968 0.140266465 0.142189143 0.151044046 0.156921213 0.169519785 0.170805418 0.173525592 0.186664931 0.187595200 0.196642333 0.205319122 0.207382564 0.212733919 0.230711970 0.242636858 0.248999530 0.294915797 0.300549380 0.353327513 0.374500852 0.413254759 0.419992568 0.461669978 0.538802337 0.545657813 0.590602639 0.595948619 0.615941041 0.638863068 0.746743795 0.751678826 0.757489068 0.764577919 0.771007324 0.775456525 0.782046934 0.784585547 0.785811322 0.799094335 0.801476464 0.810878393 0.817188910 0.826823164 0.835474849 0.843974308 0.859626156 0.871670355 0.895937410 0.903138741 0.905271249 0.908555399 0.911788500 0.914039045 0.923352882 0.972365548 1.519484147 1.607560205</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="-5.33188373" y3="-1.00647043" z3="10.04045425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.24304809" y3="-0.76047264" z3="9.46788768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.53599407" y3="-0.31845209" z3="9.71213002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.54106552" y3="-0.81987839" z3="11.10854414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.90941821" y3="-2.45145112" z3="9.79727747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.7096638" y3="-3.14223723" z3="10.12569068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.01725697" y3="-2.68279989" z3="10.40804217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.5864568" y3="-2.75019375" z3="8.33813802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.48277947" y3="-2.59145971" z3="7.6973514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.30614407" y3="-3.81879518" z3="8.21835017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.07012893" y3="-2.08246981" z3="6.62646069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.41177669" y3="-1.18994219" z3="4.96957063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.14818587" y3="-0.64865592" z3="4.32977913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.30096688" y3="-2.19330071" z3="4.51685338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.05457117" y3="-0.48512641" z3="4.85674098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.26897941" y3="-0.48790789" z3="3.7957007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.68562315" y3="-1.09380748" z3="5.40286659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.04044471" y3="0.96171113" z3="5.35244209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.3515143" y3="0.99796673" z3="6.41297861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.80200011" y3="1.53985054" z3="4.79337378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.31527229" y3="1.66313424" z3="5.21673686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.19976826" y3="2.73144202" z3="5.48373502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.63301642" y3="1.64418849" z3="4.15572023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.41741346" y3="1.0531832" z3="6.08308684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.11560232" y3="1.03795759" z3="7.14643884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.63277085" y3="0.01165145" z3="5.79120875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.3581679" y3="1.62846108" z3="6.00501617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.67468761" y3="-2.86524332" z3="5.89639537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.89359464" y3="-1.35458963" z3="6.38470053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.66229467" y3="-0.57142162" z3="7.11495231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5396304" y3="-1.91169366" z3="7.94609787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.03003156" y3="-1.32376142" z3="10.46964983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="1.0343108" y3="-1.65969723" z3="10.79170724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.61508399" y3="-1.27955567" z3="11.36629294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.13517324" y3="-0.2931905" z3="10.08292096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.55421579" y3="-2.24452351" z3="9.40182006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.69810862" y3="-3.25627632" z3="9.82944107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.55743354" y3="-1.89498832" z3="9.10555322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.31764829" y3="-2.34924778" z3="8.1551512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.27401587" y3="-2.85923011" z3="8.39915041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.59295582" y3="-1.3473516" z3="7.78247272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.31822855" y3="-3.14213591" z3="7.01219002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.31449657" y3="-3.42160328" z3="6.00266058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.21703082" y3="-3.74222843" z3="7.29864122">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" 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 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.3319,-1.0065,10.0405;-6.243,-.7605,9.4679;-4.536,-.3185,9.7121;-5.5411,-.8199,11.1085;-4.9094,-2.4515,9.7973;-5.7097,-3.1422,10.1257;-4.0173,-2.6828,10.408;-4.5865,-2.7502,8.3381;-5.4828,-2.5915,7.6974;-4.3061,-3.8188,8.2184;-3.0701,-2.0825,6.6265;-1.4118,-1.1899,4.9696;-2.1482,-.6487,4.3298;-1.301,-2.1933,4.5169;-.0546,-.4851,4.8567;.269,-.4879,3.7957;.6856,-1.0938,5.4029;-.0404,.9617,5.3524;-.3515,.998,6.413;-.802,1.5399,4.7934;1.3153,1.6631,5.2167;1.1998,2.7314,5.4837;1.633,1.6442,4.1557;2.4174,1.0532,6.0831;2.1156,1.038,7.1464;2.6328,.0117,5.7912;3.3582,1.6285,6.005;-3.6747,-2.8652,5.8964;-1.8936,-1.3546,6.3847;-1.6623,-.5714,7.115;-3.5396,-1.9117,7.9461;.03,-1.3238,10.4696;1.0343,-1.6597,10.7917;-.6151,-1.2796,11.3663;.1352,-.2932,10.0829;-.5542,-2.2445,9.4018;-.6981,-3.2563,9.8294;-1.5574,-1.895,9.1056;.3176,-2.3492,8.1552;1.274,-2.8592,8.3992;.593,-1.3474,7.7825;-.3182,-3.1421,7.0122;.3145,-3.4216,6.0027;-1.217,-3.7422,7.2986;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.599995580680</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">0.005707481924 0.000836240549 0.038284995022 0.008706484279</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="126">-0.003378861 -0.002237633 0.000070023 0.000092271 0.000286527 0.000479048 0.000659285 0.000915884 0.001072759 0.001456497 0.001693129 0.002303227 0.002850291 0.003017870 0.003422527 0.004080958 0.005470718 0.006048010 0.006470087 0.007809819 0.008333393 0.009638802 0.012137556 0.013996733 0.017255664 0.018834544 0.021332204 0.023634952 0.027601262 0.030153793 0.031295110 0.032949527 0.033502223 0.035806513 0.038520923 0.039690755 0.045678779 0.046742196 0.049692138 0.050722891 0.050945812 0.052274505 0.052980723 0.055553401 0.057002236 0.062029518 0.062556910 0.068275689 0.070707460 0.073225925 0.075293250 0.077084438 0.078267653 0.080229319 0.083134245 0.084763590 0.086074657 0.092326465 0.098737608 0.099299639 0.110866400 0.112860817 0.113302564 0.114859989 0.117469092 0.129211121 0.132834167 0.135686687 0.137866608 0.140266463 0.142192526 0.151044040 0.157063694 0.169931663 0.170803843 0.173538218 0.186760313 0.187776767 0.196781609 0.205317550 0.207390416 0.212743299 0.230804838 0.242662608 0.248996891 0.294941576 0.300561122 0.353338202 0.374505887 0.417067649 0.420145928 0.462372951 0.538869896 0.545659506 0.590681929 0.595951428 0.616456620 0.639277493 0.746744096 0.751683793 0.757489176 0.764577386 0.771007395 0.775460577 0.782051323 0.784588536 0.785811208 0.799235587 0.801510229 0.810883096 0.817188916 0.827603388 0.835476769 0.843974416 0.860369166 0.871670404 0.895938002 0.903155019 0.905283896 0.908557491 0.911789409 0.914064219 0.923352186 0.972365645 1.519500007 1.607565979</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="-5.34895928" y3="-0.99739086" z3="10.02318708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.25653623" y3="-0.76775057" z3="9.42960268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.55436542" y3="-0.30816645" z3="9.69585595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.57601168" y3="-0.79279457" z3="11.0882489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.91082828" y3="-2.44594915" z3="9.80332634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.70973752" y3="-3.13680888" z3="10.13386485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.02114197" y3="-2.66317015" z3="10.42455939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.57920784" y3="-2.75416396" z3="8.34913869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.4689745" y3="-2.59281501" z3="7.71398252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.30469633" y3="-3.81665973" z3="8.22968325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.06741325" y3="-2.08454892" z3="6.63236524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.413513" y3="-1.18772689" z3="4.97227915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.15010635" y3="-0.64640221" z3="4.33275043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.30320163" y3="-2.19109188" z3="4.51946324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.05640226" y3="-0.48284969" z3="4.85836904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.26646994" y3="-0.48585973" z3="3.79712842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.68458592" y3="-1.0909213" z3="5.40416137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.04281778" y3="0.96410584" z3="5.35376856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.35241874" y3="1.00014606" z3="6.41473208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.80589377" y3="1.54117992" z3="4.79568937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.31176243" y3="1.66725967" z3="5.21607703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.19515787" y3="2.73538197" z3="5.48341988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.6279106" y3="1.64889315" z3="4.15457572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.4160659" y3="1.05876714" z3="6.08072446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.11551566" y3="1.04220544" z3="7.14443332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.63313037" y3="0.01783735" z3="5.78781468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.35559458" y3="1.63593684" z3="6.00201899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.67249127" y3="-2.86781166" z3="5.90313684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.89452344" y3="-1.35191323" z3="6.38748743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.66129755" y3="-0.57037468" z3="7.11893841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53211706" y3="-1.91899127" z3="7.95495255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.04078375" y3="-1.33746749" z3="10.47107203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="1.04534689" y3="-1.67519097" z3="10.78976474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.60209313" y3="-1.29554313" z3="11.36924714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.14595421" y3="-0.30594906" z3="10.08738225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.54658926" y3="-2.25428801" z3="9.40167976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.69053518" y3="-3.26711316" z3="9.82639306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.5499118" y3="-1.90297949" z3="9.10829009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.32278659" y3="-2.35581919" z3="8.15319344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.28002732" y3="-2.8653415" z3="8.39415312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.59625038" y3="-1.35300756" z3="7.78194069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.31432936" y3="-3.1471273" z3="7.01023017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.31564977" y3="-3.42357408" z3="5.99847364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.21524009" y3="-3.74476429" z3="7.29481685">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" 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 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.349,-.9974,10.0232;-6.2565,-.7678,9.4296;-4.5544,-.3082,9.6959;-5.576,-.7928,11.0882;-4.9108,-2.4459,9.8033;-5.7097,-3.1368,10.1339;-4.0211,-2.6632,10.4246;-4.5792,-2.7542,8.3491;-5.469,-2.5928,7.714;-4.3047,-3.8167,8.2297;-3.0674,-2.0845,6.6324;-1.4135,-1.1877,4.9723;-2.1501,-.6464,4.3328;-1.3032,-2.1911,4.5195;-.0564,-.4828,4.8584;.2665,-.4859,3.7971;.6846,-1.0909,5.4042;-.0428,.9641,5.3538;-.3524,1.0001,6.4147;-.8059,1.5412,4.7957;1.3118,1.6673,5.2161;1.1952,2.7354,5.4834;1.6279,1.6489,4.1546;2.4161,1.0588,6.0807;2.1155,1.0422,7.1444;2.6331,.0178,5.7878;3.3556,1.6359,6.002;-3.6725,-2.8678,5.9031;-1.8945,-1.3519,6.3875;-1.6613,-.5704,7.1189;-3.5321,-1.919,7.955;.0408,-1.3375,10.4711;1.0453,-1.6752,10.7898;-.6021,-1.2955,11.3692;.146,-.3059,10.0874;-.5466,-2.2543,9.4017;-.6905,-3.2671,9.8264;-1.5499,-1.903,9.1083;.3228,-2.3558,8.1532;1.28,-2.8653,8.3942;.5963,-1.353,7.7819;-.3143,-3.1471,7.0102;.3156,-3.4236,5.9985;-1.2152,-3.7448,7.2948;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.599994665597</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">0.004744810041 0.000847664029 0.027558494657 0.008702803298</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="126">-0.003431449 -0.001885851 0.000070033 0.000097564 0.000289055 0.000479934 0.000658482 0.000925216 0.001075539 0.001459792 0.001702454 0.002440335 0.002850015 0.003020761 0.003426376 0.004080813 0.005515895 0.006048593 0.006477849 0.007848454 0.008331549 0.009638697 0.012698851 0.013996573 0.017810211 0.019247928 0.021418108 0.023665473 0.027604646 0.030207848 0.031500940 0.032949521 0.033504278 0.035808879 0.038523538 0.039927396 0.045682988 0.046735077 0.049692330 0.050722708 0.050945812 0.052276019 0.052985022 0.055827225 0.057011230 0.062080211 0.062659676 0.068275751 0.070707211 0.073225033 0.075287577 0.077085699 0.078267621 0.080398565 0.083171982 0.084765934 0.086076829 0.092327173 0.098737586 0.099330721 0.110870800 0.112882054 0.113302949 0.114859905 0.117481825 0.129223136 0.133200752 0.135763708 0.137866648 0.140268347 0.142195529 0.151043992 0.157067778 0.170088182 0.170876487 0.173537604 0.186823042 0.187970273 0.196936899 0.205317342 0.207389255 0.212743101 0.230839948 0.242663729 0.249004051 0.294937546 0.300559969 0.353489342 0.374513639 0.419088180 0.421899919 0.463585003 0.539000898 0.545660365 0.590727520 0.595953907 0.616863047 0.639668935 0.746745721 0.751694273 0.757489406 0.764651658 0.771008569 0.775460674 0.782053844 0.784589230 0.785815971 0.799240715 0.801516604 0.810883909 0.817188864 0.828361702 0.835479191 0.843974414 0.862049126 0.871670521 0.896066148 0.903164802 0.905284053 0.908557648 0.911792527 0.914319646 0.923369172 0.972366961 1.519508951 1.607579081</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="-5.36695791" y3="-0.98591204" z3="10.00837219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.27405969" y3="-0.76409409" z3="9.42012772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.57648606" y3="-0.29384897" z3="9.67310977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.58971785" y3="-0.78097818" z3="11.06850288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92339341" y3="-2.43045803" z3="9.80273103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.71944784" y3="-3.12418816" z3="10.13550238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.03722559" y3="-2.63805771" z3="10.43044979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.57665138" y3="-2.75382174" z3="8.3546783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.46175639" y3="-2.60793786" z3="7.70047299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.29164586" y3="-3.82159986" z3="8.25724174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.0629227" y3="-2.08834519" z3="6.64032772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.4126306" y3="-1.1892986" z3="4.97820608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.15353937" y3="-0.64794397" z3="4.34352024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.30113312" y3="-2.19117685" z3="4.5224983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.05772985" y3="-0.4807405" z3="4.86099686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.26273638" y3="-0.48311398" z3="3.79893459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.68576695" y3="-1.08730106" z3="5.40513048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.04624072" y3="0.96638015" z3="5.35607716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.35364806" y3="1.00207601" z3="6.4177957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.81162004" y3="1.54193282" z3="4.79942069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.30672404" y3="1.67222588" z3="5.21503531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.18862784" y3="2.74019645" z3="5.48240729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.6203762" y3="1.65430954" z3="4.15270561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.41449631" y3="1.06610406" z3="6.07708966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.11632861" y3="1.04848625" z3="7.14150312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.6335025" y3="0.02580623" z3="5.78336353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.35248858" y3="1.64559063" z3="5.99647724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.66942099" y3="-2.8699259" z3="5.91101947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.88700942" y3="-1.35951048" z3="6.39553313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.65479152" y3="-0.57673808" z3="7.12607015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52750696" y3="-1.92037737" z3="7.96190337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.053075" y3="-1.35106796" z3="10.47293294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="1.0582781" y3="-1.69064726" z3="10.78793414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.58749353" y3="-1.3113774" z3="11.37294946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.15814412" y3="-0.31834456" z3="10.09228805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.53784665" y3="-2.2640281" z3="9.40195895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.68157052" y3="-3.27819851" z3="9.82367434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.54176992" y3="-1.91076382" z3="9.11260886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.32803508" y3="-2.36230601" z3="8.15064768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.28449421" y3="-2.87546135" z3="8.38708549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.6032836" y3="-1.35846164" z3="7.78348829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.31435865" y3="-3.14662711" z3="7.00499212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.31494261" y3="-3.42184013" z3="5.99159743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.21108731" y3="-3.7492282" z3="7.29301059">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" 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 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.367,-.9859,10.0084;-6.2741,-.7641,9.4201;-4.5765,-.2938,9.6731;-5.5897,-.781,11.0685;-4.9234,-2.4305,9.8027;-5.7194,-3.1242,10.1355;-4.0372,-2.6381,10.4304;-4.5767,-2.7538,8.3547;-5.4618,-2.6079,7.7005;-4.2916,-3.8216,8.2572;-3.0629,-2.0883,6.6403;-1.4126,-1.1893,4.9782;-2.1535,-.6479,4.3435;-1.3011,-2.1912,4.5225;-.0577,-.4807,4.861;.2627,-.4831,3.7989;.6858,-1.0873,5.4051;-.0462,.9664,5.3561;-.3536,1.0021,6.4178;-.8116,1.5419,4.7994;1.3067,1.6722,5.215;1.1886,2.7402,5.4824;1.6204,1.6543,4.1527;2.4145,1.0661,6.0771;2.1163,1.0485,7.1415;2.6335,.0258,5.7834;3.3525,1.6456,5.9965;-3.6694,-2.8699,5.911;-1.887,-1.3595,6.3955;-1.6548,-.5767,7.1261;-3.5275,-1.9204,7.9619;.0531,-1.3511,10.4729;1.0583,-1.6906,10.7879;-.5875,-1.3114,11.3729;.1581,-.3183,10.0923;-.5378,-2.264,9.402;-.6816,-3.2782,9.8237;-1.5418,-1.9108,9.1126;.328,-2.3623,8.1506;1.2845,-2.8755,8.3871;.6033,-1.3585,7.7835;-.3144,-3.1466,7.005;.3149,-3.4218,5.9916;-1.2111,-3.7492,7.293;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600003871886</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">0.003618744884 0.000650514023 0.038230724125 0.008707479802</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="126">-0.003485869 -0.001274265 0.000070039 0.000097540 0.000289044 0.000480245 0.000658163 0.000951547 0.001074993 0.001464537 0.001709178 0.002588819 0.002867383 0.003050355 0.003426355 0.004082086 0.005572805 0.006052002 0.006490598 0.007868245 0.008352536 0.009645126 0.012794045 0.013996526 0.018022004 0.019620968 0.021513522 0.023675020 0.027604839 0.030218130 0.031683577 0.032949567 0.033505352 0.035808748 0.038524197 0.039992422 0.045685354 0.046801596 0.049692807 0.050722479 0.050946015 0.052277738 0.052987342 0.056064420 0.057024404 0.062110684 0.062726629 0.068275782 0.070709380 0.073245762 0.075338619 0.077085587 0.078267564 0.080659293 0.083207692 0.084765847 0.086079794 0.092330598 0.098740972 0.099331396 0.110879956 0.112897063 0.113302848 0.114859783 0.117494789 0.129236102 0.133423678 0.135832336 0.137867310 0.140271747 0.142196545 0.151043818 0.157067248 0.170139375 0.170982962 0.173537555 0.186851579 0.188030526 0.196962662 0.205322384 0.207401083 0.212738083 0.230841210 0.242672825 0.249017830 0.294939915 0.300563266 0.353639708 0.374513763 0.419223090 0.423617861 0.464789666 0.539260208 0.545664123 0.590727019 0.595957354 0.616972098 0.639801561 0.746749204 0.751717265 0.757493852 0.764920777 0.771014798 0.775467444 0.782053807 0.784590220 0.785820752 0.799308313 0.801650670 0.810883938 0.817189203 0.828755463 0.835481597 0.843974469 0.863629775 0.871670599 0.896228191 0.903185808 0.905283920 0.908558098 0.911793880 0.914522171 0.923389858 0.972370560 1.519509460 1.607583913</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="-5.38106149" y3="-0.97624589" z3="9.99157541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.28355963" y3="-0.77068254" z3="9.38189699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.59058831" y3="-0.28441676" z3="9.66014087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.62500894" y3="-0.75151454" z3="11.04931095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92338528" y3="-2.42253598" z3="9.80755074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.71781434" y3="-3.11685265" z3="10.14203152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.03935509" y3="-2.61618076" z3="10.44367382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.56949278" y3="-2.75740237" z3="8.36483504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.45308989" y3="-2.62335761" z3="7.70942737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.2791462" y3="-3.82194422" z3="8.27544846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.06243154" y3="-2.08545007" z3="6.64535974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.41326738" y3="-1.18830231" z3="4.98196779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.1550288" y3="-0.64831951" z3="4.3476619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.30113199" y3="-2.190113" z3="4.52626608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.05934999" y3="-0.47829003" z3="4.86328866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.25951102" y3="-0.47995345" z3="3.80080842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.68592211" y3="-1.08390408" z3="5.40609887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.04900061" y3="0.96871611" z3="5.35877715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.35386567" y3="1.0036458" z3="6.4212372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.8168761" y3="1.54289613" z3="4.8041767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.30229035" y3="1.67693666" z3="5.21426649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.18296646" y3="2.74480313" z3="5.48145487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.61338913" y3="1.65905277" z3="4.15122517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.41319719" y3="1.07323548" z3="6.07387949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.11832104" y3="1.05712802" z3="7.13916478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.6322018" y3="0.03274769" z3="5.78101425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.35045588" y3="1.653376" z3="5.98959975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.6705537" y3="-2.86648848" z3="5.91642656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.88723849" y3="-1.35721308" z3="6.39889652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.64880288" y3="-0.57868343" z3="7.13207089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52585266" y3="-1.91749652" z3="7.96789686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.06197646" y3="-1.36521549" z3="10.47392487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="1.06757032" y3="-1.70646196" z3="10.78569634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.57656572" y3="-1.32793411" z3="11.37546941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.16691084" y3="-0.33137396" z3="10.09624467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.53186684" y3="-2.27450484" z3="9.4015624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.67646649" y3="-3.28945351" z3="9.82093421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.5355519" y3="-1.91899482" z3="9.11445277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.33245864" y3="-2.37088083" z3="8.14919438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.28891361" y3="-2.88495954" z3="8.38360374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.60796239" y3="-1.36660399" z3="7.78339831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.31103192" y3="-3.15335594" z3="7.00374598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.31481503" y3="-3.42419026" z3="5.98753459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.20983943" y3="-3.75387392" z3="7.28918187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" 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 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.3811,-.9762,9.9916;-6.2836,-.7707,9.3819;-4.5906,-.2844,9.6601;-5.625,-.7515,11.0493;-4.9234,-2.4225,9.8076;-5.7178,-3.1169,10.142;-4.0394,-2.6162,10.4437;-4.5695,-2.7574,8.3648;-5.4531,-2.6234,7.7094;-4.2791,-3.8219,8.2754;-3.0624,-2.0855,6.6454;-1.4133,-1.1883,4.982;-2.155,-.6483,4.3477;-1.3011,-2.1901,4.5263;-.0593,-.4783,4.8633;.2595,-.48,3.8008;.6859,-1.0839,5.4061;-.049,.9687,5.3588;-.3539,1.0036,6.4212;-.8169,1.5429,4.8042;1.3023,1.6769,5.2143;1.183,2.7448,5.4815;1.6134,1.6591,4.1512;2.4132,1.0732,6.0739;2.1183,1.0571,7.1392;2.6322,.0327,5.781;3.3505,1.6534,5.9896;-3.6706,-2.8665,5.9164;-1.8872,-1.3572,6.3989;-1.6488,-.5787,7.1321;-3.5259,-1.9175,7.9679;.062,-1.3652,10.4739;1.0676,-1.7065,10.7857;-.5766,-1.3279,11.3755;.1669,-.3314,10.0962;-.5319,-2.2745,9.4016;-.6765,-3.2895,9.8209;-1.5356,-1.919,9.1145;.3325,-2.3709,8.1492;1.2889,-2.885,8.3836;.608,-1.3666,7.7834;-.311,-3.1534,7.0037;.3148,-3.4242,5.9875;-1.2098,-3.7539,7.2892;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600002647593</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">0.002379454808 0.000605885056 0.024756805077 0.008694293486</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="126">-0.003518629 -0.000997350 0.000070286 0.000110408 0.000290248 0.000480399 0.000658236 0.000968785 0.001076178 0.001467446 0.001709999 0.002697429 0.002889177 0.003071533 0.003430335 0.004081783 0.005638716 0.006065698 0.006512778 0.007883214 0.008420943 0.009668687 0.012797927 0.013996436 0.018106865 0.019811201 0.021578183 0.023675490 0.027604826 0.030221182 0.031807210 0.032949565 0.033505267 0.035810035 0.038524132 0.039986026 0.045721813 0.047048708 0.049693915 0.050722119 0.050945875 0.052279769 0.052990066 0.056304342 0.057039941 0.062123961 0.062774012 0.068276040 0.070715479 0.073282936 0.075503596 0.077085952 0.078267946 0.080841562 0.083212199 0.084766734 0.086081773 0.092333377 0.098745609 0.099333175 0.110886775 0.112913326 0.113302798 0.114859810 0.117502116 0.129246214 0.133516010 0.135881503 0.137867897 0.140274115 0.142197720 0.151043741 0.157073845 0.170133623 0.171054913 0.173541395 0.186855305 0.188041843 0.196971234 0.205343717 0.207441112 0.212788520 0.230842026 0.242820664 0.249043049 0.295012573 0.300591809 0.353925094 0.374514165 0.419236253 0.424073387 0.465472865 0.539498384 0.545664122 0.590773920 0.595957437 0.616985712 0.639804198 0.746751294 0.751729904 0.757496424 0.765112220 0.771019141 0.775479319 0.782058850 0.784590538 0.785845721 0.799551178 0.802151412 0.810884416 0.817189367 0.828922663 0.835483628 0.843974796 0.864179927 0.871670928 0.896531285 0.903252284 0.905300106 0.908557989 0.911795698 0.914879958 0.923433004 0.972374834 1.519514835 1.607584396</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="-5.39697994" y3="-0.96392603" z3="9.97509753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.29770045" y3="-0.76465303" z3="9.37013824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.60917557" y3="-0.27131441" z3="9.63538407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.63622429" y3="-0.73807374" z3="11.02738909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.93446673" y3="-2.40858915" z3="9.80805833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.7279987" y3="-3.10277849" z3="10.14475647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.05506236" y3="-2.59171261" z3="10.45419416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.56470737" y3="-2.75853527" z3="8.37150238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.43994936" y3="-2.62949318" z3="7.70626432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.27228332" y3="-3.82396032" z3="8.29682605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.0578405" y3="-2.08921417" z3="6.65197765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.41158829" y3="-1.19007516" z3="4.98641342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.15669922" y3="-0.65084088" z3="4.35511923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.29774614" y3="-2.19095607" z3="4.52899656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.05986057" y3="-0.47635322" z3="4.86576134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.25763426" y3="-0.47726702" z3="3.80290063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.68753645" y3="-1.08009215" z3="5.40767881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.05286218" y3="0.97074568" z3="5.361055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.35455873" y3="1.00478387" z3="6.42447387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.82440058" y3="1.54222038" z3="4.80872511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.29552802" y3="1.68364077" z3="5.2120358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.17330652" y3="2.75124797" z3="5.47903245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.60332733" y3="1.66634351" z3="4.14797087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.41128361" y3="1.08417805" z3="6.06842328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.12030466" y3="1.06851147" z3="7.13489436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.6322605" y3="0.04388928" z3="5.77609037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.3465303" y3="1.66696242" z3="5.97985679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.66984963" y3="-2.86557075" z3="5.92169897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.88048092" y3="-1.36327157" z3="6.4049986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.64124651" y3="-0.58488223" z3="7.13785839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51678893" y3="-1.92515482" z3="7.97613461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.07147463" y3="-1.38120567" z3="10.47724499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="1.07685291" y3="-1.72479062" z3="10.78694685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.56605369" y3="-1.34557551" z3="11.37949836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.17756537" y3="-0.34649711" z3="10.10249245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.52481284" y3="-2.28634974" z3="9.40266377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.67002417" y3="-3.30260025" z3="9.81883642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.52853851" y3="-1.92870865" z3="9.11830057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.33753429" y3="-2.37955298" z3="8.14850573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.29321429" y3="-2.89662252" z3="8.37970561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.61465474" y3="-1.37429701" z3="7.78638976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.3094544" y3="-3.15586281" z3="7.00010331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.31603875" y3="-3.42513514" z3="5.98293971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.20605451" y3="-3.75922382" z3="7.28703856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" 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 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.397,-.9639,9.9751;-6.2977,-.7647,9.3701;-4.6092,-.2713,9.6354;-5.6362,-.7381,11.0274;-4.9345,-2.4086,9.8081;-5.728,-3.1028,10.1448;-4.0551,-2.5917,10.4542;-4.5647,-2.7585,8.3715;-5.4399,-2.6295,7.7063;-4.2723,-3.824,8.2968;-3.0578,-2.0892,6.652;-1.4116,-1.1901,4.9864;-2.1567,-.6508,4.3551;-1.2977,-2.191,4.529;-.0599,-.4764,4.8658;.2576,-.4773,3.8029;.6875,-1.0801,5.4077;-.0529,.9707,5.3611;-.3546,1.0048,6.4245;-.8244,1.5422,4.8087;1.2955,1.6836,5.212;1.1733,2.7512,5.479;1.6033,1.6663,4.148;2.4113,1.0842,6.0684;2.1203,1.0685,7.1349;2.6323,.0439,5.7761;3.3465,1.667,5.9799;-3.6698,-2.8656,5.9217;-1.8805,-1.3633,6.405;-1.6412,-.5849,7.1379;-3.5168,-1.9252,7.9761;.0715,-1.3812,10.4772;1.0769,-1.7248,10.7869;-.5661,-1.3456,11.3795;.1776,-.3465,10.1025;-.5248,-2.2863,9.4027;-.67,-3.3026,9.8188;-1.5285,-1.9287,9.1183;.3375,-2.3796,8.1485;1.2932,-2.8966,8.3797;.6147,-1.3743,7.7864;-.3095,-3.1559,7.0001;.316,-3.4251,5.9829;-1.2061,-3.7592,7.287;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.599997626454</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">0.003438564412 0.000589929599 0.034095495416 0.008703633248</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="126">-0.003552879 -0.001157709 0.000070203 0.000105094 0.000290008 0.000485408 0.000658519 0.000979413 0.001084428 0.001468734 0.001711509 0.002755958 0.002904887 0.003092726 0.003438537 0.004081858 0.005686068 0.006082071 0.006539912 0.007887947 0.008510004 0.009703211 0.012799554 0.013996314 0.018147501 0.019920999 0.021608273 0.023675739 0.027604841 0.030225777 0.031897838 0.032949877 0.033508445 0.035816202 0.038524985 0.040137811 0.045791479 0.047676573 0.049696647 0.050721806 0.050945728 0.052282629 0.052993278 0.056425352 0.057054235 0.062121261 0.062766430 0.068275758 0.070722591 0.073321419 0.075741511 0.077087747 0.078267994 0.080974691 0.083211622 0.084769207 0.086082165 0.092333878 0.098746327 0.099336972 0.110887404 0.112924441 0.113302739 0.114859804 0.117501957 0.129269959 0.133509281 0.135916538 0.137868543 0.140274301 0.142197794 0.151043584 0.157088438 0.170137282 0.171109622 0.173547667 0.186856410 0.188048027 0.196974785 0.205355561 0.207468402 0.212817412 0.230848222 0.242920048 0.249052073 0.295061127 0.300611124 0.354130459 0.374514358 0.419326435 0.424185921 0.465902634 0.539772940 0.545664151 0.590934282 0.595959725 0.617192032 0.639925757 0.746752022 0.751730702 0.757498410 0.765213188 0.771020909 0.775497202 0.782074325 0.784590507 0.785934950 0.799826618 0.803185524 0.810884783 0.817189563 0.829119910 0.835484562 0.843975036 0.864282585 0.871670956 0.896720387 0.903301510 0.905312456 0.908559696 0.911797182 0.915056376 0.923455346 0.972377686 1.519519251 1.607597044</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="-5.40569186" y3="-0.95226327" z3="9.96051717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.30386324" y3="-0.76987001" z3="9.33604275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61843734" y3="-0.25992802" z3="9.62121023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.66282095" y3="-0.70710474" z3="11.01027442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.93487353" y3="-2.39697204" z3="9.81205868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.72798933" y3="-3.09104777" z3="10.15061632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.05877354" y3="-2.57240406" z3="10.46076032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.55933368" y3="-2.75747219" z3="8.38146629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.43385623" y3="-2.64583696" z3="7.70698612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.25814459" y3="-3.82318441" z3="8.32141982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.05655747" y3="-2.08760146" z3="6.6575643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.41127774" y3="-1.19041209" z3="4.9900301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.15755345" y3="-0.65277947" z3="4.3590189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.29585407" y3="-2.19106792" z3="4.5324903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.06099236" y3="-0.47415299" z3="4.86809737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.25577274" y3="-0.47508819" z3="3.80502229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.68828463" y3="-1.07577135" z3="5.40984574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.05664542" y3="0.97326202" z3="5.36252554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.35606609" y3="1.00706848" z3="6.42650328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.83097554" y3="1.54218468" z3="4.81165342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.28926454" y3="1.68996279" z3="5.2100637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.16465607" y3="2.75714219" z3="5.47776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.59421274" y3="1.67389969" z3="4.14519247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.40909751" y3="1.09353022" z3="6.06317608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.12044319" y3="1.07523511" z3="7.13023808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.63349729" y3="0.05441559" z3="5.76889924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.34181296" y3="1.68003513" z3="5.97335197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.66954031" y3="-2.86538916" z3="5.92916199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.87941767" y3="-1.36301651" z3="6.40863584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.63574281" y3="-0.5871469" z3="7.14280645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51591874" y3="-1.91904057" z3="7.98150269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.07730437" y3="-1.39868095" z3="10.48070465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="1.08209048" y3="-1.74490603" z3="10.78939426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.56035229" y3="-1.36542437" z3="11.38299728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.18499045" y3="-0.362676" z3="10.10975742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.52019457" y3="-2.29912804" z3="9.40287013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.66666668" y3="-3.31664321" z3="9.81549137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.52338936" y3="-1.93906547" z3="9.11974175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.3421343" y3="-2.38900453" z3="8.14856476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.29784928" y3="-2.90659768" z3="8.37829414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.61921794" y3="-1.38285725" z3="7.7888627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.30459496" y3="-3.16262092" z3="6.99882922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.3192313" y3="-3.42709113" z3="5.97953779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.20269773" y3="-3.76510293" z3="7.28243556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" 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 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.4057,-.9523,9.9605;-6.3039,-.7699,9.336;-4.6184,-.2599,9.6212;-5.6628,-.7071,11.0103;-4.9349,-2.397,9.8121;-5.728,-3.091,10.1506;-4.0588,-2.5724,10.4608;-4.5593,-2.7575,8.3815;-5.4339,-2.6458,7.707;-4.2581,-3.8232,8.3214;-3.0566,-2.0876,6.6576;-1.4113,-1.1904,4.99;-2.1576,-.6528,4.359;-1.2959,-2.1911,4.5325;-.061,-.4742,4.8681;.2558,-.4751,3.805;.6883,-1.0758,5.4098;-.0566,.9733,5.3625;-.3561,1.0071,6.4265;-.831,1.5422,4.8117;1.2893,1.69,5.2101;1.1647,2.7571,5.4778;1.5942,1.6739,4.1452;2.4091,1.0935,6.0632;2.1204,1.0752,7.1302;2.6335,.0544,5.7689;3.3418,1.68,5.9734;-3.6695,-2.8654,5.9292;-1.8794,-1.363,6.4086;-1.6357,-.5871,7.1428;-3.5159,-1.919,7.9815;.0773,-1.3987,10.4807;1.0821,-1.7449,10.7894;-.5604,-1.3654,11.383;.185,-.3627,10.1098;-.5202,-2.2991,9.4029;-.6667,-3.3166,9.8155;-1.5234,-1.9391,9.1197;.3421,-2.389,8.1486;1.2978,-2.9066,8.3783;.6192,-1.3829,7.7889;-.3046,-3.1626,6.9988;.3192,-3.4271,5.9795;-1.2027,-3.7651,7.2824;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.599983450975</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">0.004481053016 0.000774966477 0.032274466857 0.008705358165</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="126">-0.003662451 -0.001666688 0.000070241 0.000106465 0.000289991 0.000484588 0.000658631 0.000978972 0.001083407 0.001468744 0.001713770 0.002758169 0.002902649 0.003092840 0.003438576 0.004081682 0.005694240 0.006084258 0.006547843 0.007887816 0.008549173 0.009718450 0.012812440 0.013996896 0.018163588 0.019967860 0.021614739 0.023676929 0.027604973 0.030235159 0.032025318 0.032951198 0.033523189 0.035837041 0.038528131 0.040684879 0.045862707 0.048957137 0.049708962 0.050722360 0.050946047 0.052289834 0.053004611 0.056573525 0.057076652 0.062118636 0.062774975 0.068275509 0.070729185 0.073351298 0.076008728 0.077090622 0.078268085 0.081017852 0.083219406 0.084773224 0.086082457 0.092333686 0.098746902 0.099336101 0.110887406 0.112948620 0.113303217 0.114859890 0.117502848 0.129302810 0.133555113 0.135953028 0.137868896 0.140274292 0.142197945 0.151044095 0.157143879 0.170150433 0.171232244 0.173561919 0.186860543 0.188061401 0.196978889 0.205370256 0.207499541 0.212891341 0.230853061 0.243065862 0.249062934 0.295128325 0.300632193 0.354267406 0.374514918 0.419527729 0.424186823 0.466129450 0.540067003 0.545664326 0.591261930 0.595966284 0.617909289 0.640406805 0.746751993 0.751734299 0.757499236 0.765211126 0.771020847 0.775503653 0.782099437 0.784591394 0.786158422 0.799981038 0.804696637 0.810884948 0.817189584 0.829405660 0.835485598 0.843977389 0.864282020 0.871671707 0.896917848 0.903406001 0.905359043 0.908566125 0.911797310 0.915147219 0.923482161 0.972376800 1.519520549 1.607617736</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.4197447" y3="-0.93978282" z3="9.94262707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.31048819" y3="-0.75807251" z3="9.319548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.63054266" y3="-0.24953694" z3="9.60431966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.67975307" y3="-0.69423708" z3="10.9862561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.93953516" y3="-2.38434083" z3="9.81268943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.72886634" y3="-3.08103972" z3="10.15518876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.06353494" y3="-2.54012959" z3="10.47641019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.55156759" y3="-2.76075358" z3="8.3879093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.42038248" y3="-2.65297923" z3="7.71352648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.24871918" y3="-3.82354213" z3="8.33639402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.0513814" y3="-2.09085382" z3="6.66273218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.40690102" y3="-1.19491321" z3="4.99451722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.15883756" y3="-0.65899551" z3="4.36863894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.28836755" y3="-2.1941601" z3="4.53477482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.06016937" y3="-0.47275106" z3="4.86976233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.2549306" y3="-0.4731773" z3="3.80616673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.6919933" y3="-1.07142208" z3="5.41082784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.06103317" y3="0.97501543" z3="5.36323331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.35858774" y3="1.00833136" z3="6.42781287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.83863529" y3="1.54059955" z3="4.81341717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.28175994" y3="1.69694528" z3="5.20763311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.15383243" y3="2.76348678" z3="5.47627482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.58389399" y3="1.68266274" z3="4.14193246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.40611906" y3="1.10413826" z3="6.05729281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.12013602" y3="1.0834059" z3="7.12496638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.63402188" y3="0.0664044" z3="5.7611474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.33623206" y3="1.69462842" z3="5.96610106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.6685162" y3="-2.86209162" z3="5.93206017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.86752496" y3="-1.3741819" z3="6.41541268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.62465822" y3="-0.5969008" z3="7.14835841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50816902" y3="-1.92336145" z3="7.9862459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.08257799" y3="-1.4162698" z3="10.48587017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="1.0871561" y3="-1.7658299" z3="10.79205687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.55438542" y3="-1.3861231" z3="11.38895591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.1917482" y3="-0.37863026" z3="10.11971216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.51737619" y3="-2.31037659" z3="9.40392841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.66523007" y3="-3.32983668" z3="9.81147695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.52039833" y3="-1.94697461" z3="9.12401136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.34304484" y3="-2.39574701" z3="8.1477742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.2965603" y3="-2.91937455" z3="8.37342001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.62447258" y3="-1.38829003" z3="7.79495476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.30897966" y3="-3.15902133" z3="6.99255144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.31694517" y3="-3.42380656" z3="5.9735453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.20150076" y3="-3.76872711" z3="7.27993766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" 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 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.4197,-.9398,9.9426;-6.3105,-.7581,9.3195;-4.6305,-.2495,9.6043;-5.6798,-.6942,10.9863;-4.9395,-2.3843,9.8127;-5.7289,-3.081,10.1552;-4.0635,-2.5401,10.4764;-4.5516,-2.7608,8.3879;-5.4204,-2.653,7.7135;-4.2487,-3.8235,8.3364;-3.0514,-2.0909,6.6627;-1.4069,-1.1949,4.9945;-2.1588,-.659,4.3686;-1.2884,-2.1942,4.5348;-.0602,-.4728,4.8698;.2549,-.4732,3.8062;.692,-1.0714,5.4108;-.061,.975,5.3632;-.3586,1.0083,6.4278;-.8386,1.5406,4.8134;1.2818,1.6969,5.2076;1.1538,2.7635,5.4763;1.5839,1.6827,4.1419;2.4061,1.1041,6.0573;2.1201,1.0834,7.125;2.634,.0664,5.7611;3.3362,1.6946,5.9661;-3.6685,-2.8621,5.9321;-1.8675,-1.3742,6.4154;-1.6247,-.5969,7.1484;-3.5082,-1.9234,7.9862;.0826,-1.4163,10.4859;1.0872,-1.7658,10.7921;-.5544,-1.3861,11.389;.1917,-.3786,10.1197;-.5174,-2.3104,9.4039;-.6652,-3.3298,9.8115;-1.5204,-1.947,9.124;.343,-2.3957,8.1478;1.2966,-2.9194,8.3734;.6245,-1.3883,7.795;-.309,-3.159,6.9926;.3169,-3.4238,5.9735;-1.2015,-3.7687,7.2799;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.599962816752</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">0.004471465192 0.000971062913 0.023772995841 0.008704424200</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="126">-0.004497659 -0.002364679 0.000070506 0.000114014 0.000289684 0.000485411 0.000661139 0.000993637 0.001096074 0.001468909 0.001713972 0.002771977 0.002905831 0.003095257 0.003442004 0.004082033 0.005709059 0.006084416 0.006550042 0.007896695 0.008551593 0.009716496 0.012818569 0.013998435 0.018165739 0.019973136 0.021613976 0.023679244 0.027604949 0.030240829 0.032288067 0.032956361 0.033588162 0.035882920 0.038531134 0.041732458 0.045933636 0.049691730 0.050707721 0.050942847 0.051351788 0.052344191 0.053059998 0.056729143 0.057111085 0.062126383 0.062924151 0.068275179 0.070735925 0.073375579 0.076140693 0.077095383 0.078268026 0.081017397 0.083221849 0.084775695 0.086082411 0.092333901 0.098752053 0.099390135 0.110887351 0.112998006 0.113303765 0.114860150 0.117505769 0.129410665 0.133953644 0.136032370 0.137871134 0.140274989 0.142198645 0.151045750 0.157196897 0.170144276 0.171581383 0.173584177 0.186877124 0.188088392 0.196987212 0.205390526 0.207530262 0.212924898 0.230857333 0.243092431 0.249092791 0.295129000 0.300632260 0.354263236 0.374515340 0.419664067 0.424220132 0.466262375 0.540523582 0.545666133 0.591860857 0.595984316 0.619469778 0.641753019 0.746753353 0.751750072 0.757505248 0.765460563 0.771022508 0.775503790 0.782138016 0.784593432 0.786630343 0.800027157 0.806253474 0.810897037 0.817189647 0.830169327 0.835486315 0.843979050 0.864306624 0.871671843 0.896941619 0.903466668 0.905446144 0.908583477 0.911797491 0.915142780 0.923507712 0.972379125 1.519541000 1.607656380</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.4230236" y3="-0.93039044" z3="9.93542174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.3169841" y3="-0.76599908" z3="9.30106618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.63899502" y3="-0.2361581" z3="9.58879148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.68893642" y3="-0.67194948" z3="10.97687271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.9423228" y3="-2.37299508" z3="9.81746224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.73463696" y3="-3.06489807" z3="10.16043005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.07401798" y3="-2.53396891" z3="10.47594912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.54745592" y3="-2.75655407" z3="8.39702007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.41460647" y3="-2.66266874" z3="7.7106094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.23782075" y3="-3.82172908" z3="8.36016701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.05126664" y3="-2.08684143" z3="6.66584219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.41043509" y3="-1.18987082" z3="4.99253418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.15526927" y3="-0.65869142" z3="4.35520603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.29031356" y3="-2.19265157" z3="4.54066949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.06226381" y3="-0.46983677" z3="4.87076315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.25569178" y3="-0.47194699" z3="3.80815788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.68921944" y3="-1.06678092" z3="5.4147867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.06411356" y3="0.97850389" z3="5.36248957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.36019755" y3="1.01230397" z3="6.42735328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.84389434" y3="1.54160005" z3="4.81334825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.27678906" y3="1.70309635" z3="5.20414659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.14703121" y3="2.76923056" z3="5.47343702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.57674337" y3="1.68976451" z3="4.13783877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.40426133" y3="1.11272933" z3="6.05136291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.1206572" y3="1.0913037" z3="7.11967764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.6338561" y3="0.07559785" z3="5.754446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.33294884" y3="1.70513565" z3="5.95833209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.66485963" y3="-2.87005038" z3="5.9421591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.88355681" y3="-1.35310945" z3="6.40912291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.62929552" y3="-0.58447778" z3="7.1474343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50543262" y3="-1.92005207" z3="7.99410723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.08493304" y3="-1.43414146" z3="10.49030557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="1.08795117" y3="-1.78594411" z3="10.79775732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.55384107" y3="-1.40621866" z3="11.39178481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.19644825" y3="-0.39562266" z3="10.1280243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.51393332" y3="-2.32408161" z3="9.40473941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.66507896" y3="-3.3438607" z3="9.80951437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.51485188" y3="-1.95836964" z3="9.1216607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.35142846" y3="-2.40765922" z3="8.15247104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.30901491" y3="-2.92125659" z3="8.38252359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.62453012" y3="-1.39995781" z3="7.79470968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.28842731" y3="-3.18159676" z3="7.00157569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.33188305" y3="-3.43401165" z3="5.9786812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.19591816" y3="-3.77553702" z3="7.2716199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" 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 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.423,-.9304,9.9354;-6.317,-.766,9.3011;-4.639,-.2362,9.5888;-5.6889,-.6719,10.9769;-4.9423,-2.373,9.8175;-5.7346,-3.0649,10.1604;-4.074,-2.534,10.4759;-4.5475,-2.7566,8.397;-5.4146,-2.6627,7.7106;-4.2378,-3.8217,8.3602;-3.0513,-2.0868,6.6658;-1.4104,-1.1899,4.9925;-2.1553,-.6587,4.3552;-1.2903,-2.1927,4.5407;-.0623,-.4698,4.8708;.2557,-.4719,3.8082;.6892,-1.0668,5.4148;-.0641,.9785,5.3625;-.3602,1.0123,6.4274;-.8439,1.5416,4.8133;1.2768,1.7031,5.2041;1.147,2.7692,5.4734;1.5767,1.6898,4.1378;2.4043,1.1127,6.0514;2.1207,1.0913,7.1197;2.6339,.0756,5.7544;3.3329,1.7051,5.9583;-3.6649,-2.8701,5.9422;-1.8836,-1.3531,6.4091;-1.6293,-.5845,7.1474;-3.5054,-1.9201,7.9941;.0849,-1.4341,10.4903;1.088,-1.7859,10.7978;-.5538,-1.4062,11.3918;.1964,-.3956,10.128;-.5139,-2.3241,9.4047;-.6651,-3.3439,9.8095;-1.5149,-1.9584,9.1217;.3514,-2.4077,8.1525;1.309,-2.9213,8.3825;.6245,-1.4,7.7947;-.2884,-3.1816,7.0016;.3319,-3.434,5.9787;-1.1959,-3.7755,7.2716;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.599961763020</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">0.004623355606 0.000969021291 0.026818724690 0.008695653775</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="126">-0.006953752 -0.001069167 0.000070403 0.000109518 0.000289365 0.000486087 0.000677408 0.001006384 0.001117657 0.001472839 0.001713715 0.002803571 0.002910407 0.003094181 0.003483464 0.004089452 0.005770541 0.006084422 0.006589984 0.007913089 0.008555537 0.009724611 0.012817872 0.013998860 0.018165151 0.019988253 0.021620226 0.023678802 0.027608387 0.030246139 0.032493727 0.032961128 0.033750943 0.035921927 0.038531873 0.042597998 0.045984197 0.049703754 0.050714777 0.050944807 0.052195705 0.052813351 0.053597578 0.056880078 0.057157435 0.062134427 0.063119554 0.068276845 0.070739422 0.073407250 0.076129475 0.077096224 0.078275424 0.081057792 0.083236789 0.084775284 0.086082354 0.092349630 0.098751951 0.099572084 0.110901481 0.113047140 0.113304525 0.114861406 0.117505576 0.129546553 0.134618318 0.136243974 0.137885514 0.140275147 0.142205057 0.151050142 0.157258098 0.170155863 0.172073914 0.173600304 0.186917752 0.188115059 0.196983850 0.205457508 0.207668427 0.212957568 0.230864695 0.243112164 0.249260434 0.295127898 0.300633347 0.354396796 0.374554015 0.419697654 0.424536165 0.466267993 0.540898837 0.545667100 0.592240508 0.596012401 0.620665963 0.643645690 0.746754146 0.751756948 0.757561278 0.766300261 0.771023657 0.775541176 0.782162196 0.784612387 0.787256551 0.800027306 0.806814045 0.810954668 0.817196899 0.831051014 0.835486799 0.843979113 0.864437038 0.871679489 0.897058465 0.903512950 0.905624196 0.908647296 0.911803297 0.915263147 0.923621081 0.972379703 1.519643226 1.607801803</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.43082439" y3="-0.91977735" z3="9.9226055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.31757043" y3="-0.75773135" z3="9.28179063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.64303645" y3="-0.22965473" z3="9.58141217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.70778103" y3="-0.65370144" z3="10.96085647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.94225597" y3="-2.36273291" z3="9.81841125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.73199885" y3="-3.0575363" z3="10.1637451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.07238468" y3="-2.50715019" z3="10.4883171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.54240726" y3="-2.75542743" z3="8.40300511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.40715972" y3="-2.66735511" z3="7.71728129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.23091279" y3="-3.81783628" z3="8.37260409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.04510225" y3="-2.09136148" z3="6.67189437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.40394315" y3="-1.19628558" z3="4.99845986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.15697422" y3="-0.6646434" z3="4.36970851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.28108057" y3="-2.1963287" z3="4.54123315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.05984894" y3="-0.46910758" z3="4.87297603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.25759574" y3="-0.47283892" z3="3.81010728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.69393416" y3="-1.06181742" z3="5.41840601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.06795426" y3="0.98077629" z3="5.3602645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.36362243" y3="1.01670115" z3="6.42519407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.84992386" y3="1.53938364" z3="4.80968732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.27002563" y3="1.7104159" z3="5.19880932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.13686367" y3="2.77624594" z3="5.46754609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.56780594" y3="1.69760807" z3="4.13190612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.40158613" y3="1.12472623" z3="6.04376277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.1196553" y3="1.1006432" z3="7.11245677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.63571141" y3="0.08897224" z3="5.74555876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.32720504" y3="1.72185632" z3="5.94966149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.66035356" y3="-2.86884819" z3="5.94606748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.86464059" y3="-1.37240024" z3="6.42028036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.61994468" y3="-0.59433483" z3="7.15114268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50243253" y3="-1.91634172" z3="7.99500017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.0841647" y3="-1.45288454" z3="10.49735717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="1.08648733" y3="-1.80741873" z3="10.8048768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.55638272" y3="-1.42805674" z3="11.39792362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.19763061" y3="-0.41280496" z3="10.13969791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.5138301" y3="-2.33699723" z3="9.40625313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.66467684" y3="-3.35964517" z3="9.80498702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.51517723" y3="-1.96925057" z3="9.12573723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.35052035" y3="-2.41331002" z3="8.15215342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.30485371" y3="-2.93575861" z3="8.37712127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.62967561" y3="-1.40304598" z3="7.80523685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.29719467" y3="-3.17039372" z3="6.99041821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.33062065" y3="-3.42701472" z3="5.97140389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.19328362" y3="-3.77814955" z3="7.26905451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" 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 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.4308,-.9198,9.9226;-6.3176,-.7577,9.2818;-4.643,-.2297,9.5814;-5.7078,-.6537,10.9609;-4.9423,-2.3627,9.8184;-5.732,-3.0575,10.1637;-4.0724,-2.5072,10.4883;-4.5424,-2.7554,8.403;-5.4072,-2.6674,7.7173;-4.2309,-3.8178,8.3726;-3.0451,-2.0914,6.6719;-1.4039,-1.1963,4.9985;-2.157,-.6646,4.3697;-1.2811,-2.1963,4.5412;-.0598,-.4691,4.873;.2576,-.4728,3.8101;.6939,-1.0618,5.4184;-.068,.9808,5.3603;-.3636,1.0167,6.4252;-.8499,1.5394,4.8097;1.27,1.7104,5.1988;1.1369,2.7762,5.4675;1.5678,1.6976,4.1319;2.4016,1.1247,6.0438;2.1197,1.1006,7.1125;2.6357,.089,5.7456;3.3272,1.7219,5.9497;-3.6604,-2.8688,5.9461;-1.8646,-1.3724,6.4203;-1.6199,-.5943,7.1511;-3.5024,-1.9163,7.995;.0842,-1.4529,10.4974;1.0865,-1.8074,10.8049;-.5564,-1.4281,11.3979;.1976,-.4128,10.1397;-.5138,-2.337,9.4063;-.6647,-3.3596,9.805;-1.5152,-1.9693,9.1257;.3505,-2.4133,8.1522;1.3049,-2.9358,8.3771;.6297,-1.403,7.8052;-.2972,-3.1704,6.9904;.3306,-3.427,5.9714;-1.1933,-3.7781,7.2691;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.599978506173</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">0.002241717904 0.000517468315 0.029401823328 0.008724158339</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="126">-0.007272819 -0.000596943 0.000071039 0.000097100 0.000289758 0.000487584 0.000689673 0.001006182 0.001116289 0.001485779 0.001715363 0.002831481 0.002917104 0.003094311 0.003539366 0.004114256 0.005821016 0.006086393 0.006633236 0.007928986 0.008561077 0.009729467 0.012818379 0.013998652 0.018164388 0.020087100 0.021631837 0.023699018 0.027625273 0.030297811 0.032530220 0.032961081 0.033886770 0.035927778 0.038531838 0.042850280 0.045997123 0.049721169 0.050715792 0.050945330 0.052200737 0.052827457 0.053639300 0.056859906 0.057140213 0.062129327 0.063116228 0.068276844 0.070739179 0.073419589 0.076187776 0.077096081 0.078295889 0.081169369 0.083295358 0.084775303 0.086082570 0.092368962 0.098755693 0.099687426 0.110948006 0.113045834 0.113314656 0.114861832 0.117520311 0.129604946 0.134833463 0.136364222 0.137903817 0.140275512 0.142212795 0.151049258 0.157262812 0.170178483 0.172163673 0.173598778 0.186930801 0.188115606 0.196990856 0.205509688 0.207799326 0.212946940 0.230863970 0.243103204 0.249385991 0.295145285 0.300646243 0.354699671 0.374634871 0.419706638 0.424899629 0.466334165 0.540909893 0.545668950 0.592235721 0.596020053 0.620662724 0.643834008 0.746754442 0.751758168 0.757639477 0.766668055 0.771025932 0.775592189 0.782164609 0.784631292 0.787451923 0.800117470 0.806933274 0.810988212 0.817210417 0.831108837 0.835486919 0.843990023 0.864494602 0.871681501 0.897599105 0.903513178 0.905682729 0.908678799 0.911805064 0.915552502 0.923682093 0.972384694 1.519756677 1.607967695</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.43076729" y3="-0.90757609" z3="9.91460319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.32010794" y3="-0.75311507" z3="9.27712486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.64662854" y3="-0.21574949" z3="9.56434148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.7006379" y3="-0.63951749" z3="10.95011499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.94122596" y3="-2.35025547" z3="9.8203165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.73076775" y3="-3.04321581" z3="10.16885906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.07439089" y3="-2.49256164" z3="10.4902208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.53654946" y3="-2.75267192" z3="8.40766976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.39923599" y3="-2.67105913" z3="7.71845001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.22172639" y3="-3.81493498" z3="8.38583617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.04179683" y3="-2.08927587" z3="6.67353667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.39778734" y3="-1.20100035" z3="4.99974044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.1515757" y3="-0.67585126" z3="4.36784736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.26922167" y3="-2.20217815" z3="4.54673478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.05673339" y3="-0.46865879" z3="4.87413514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.26256629" y3="-0.47528624" z3="3.8118652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.69910159" y3="-1.05558746" z3="5.42326736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.36815044" y3="1.02122227" z3="6.42071237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.8577017" y3="1.53519402" z3="4.80331149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.26156437" y3="1.71921393" z3="5.1910925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.12322843" y3="2.7848386" z3="5.45810825">
                           <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="a24" x3="2.39734597" y3="1.14078676" z3="6.03539898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.11625232" y3="1.11520855" z3="7.10423694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.6377547" y3="0.10644375" z3="5.73719863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.31918995" y3="1.74365354" z3="5.94063165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.66054434" y3="-2.86547348" z3="5.94843808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.8616797" y3="-1.37152433" z3="6.41941275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.60778215" y3="-0.59974434" z3="7.15511826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.49682824" y3="-1.91521526" z3="7.99848403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.08128419" y3="-1.47598754" z3="10.50780672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="1.08166622" y3="-1.83682055" z3="10.814774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.56094022" y3="-1.45601692" z3="11.40750826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.19914215" y3="-0.43315928" z3="10.15886989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.51808277" y3="-2.34953386" z3="9.40849129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.67493067" y3="-3.37403941" z3="9.79977641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.51690986" y3="-1.97536816" z3="9.12788857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.34952936" y3="-2.42201758" z3="8.15678938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.30248553" y3="-2.94613434" z3="8.38277959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.631317" y3="-1.41128764" z3="7.81404918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.29373885" y3="-3.17660641" z3="6.99282257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.33377698" y3="-3.42577302" z3="5.97132602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.19361216" y3="-3.78300831" z3="7.26304912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" 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 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.4308,-.9076,9.9146;-6.3201,-.7531,9.2771;-4.6466,-.2157,9.5643;-5.7006,-.6395,10.9501;-4.9412,-2.3503,9.8203;-5.7308,-3.0432,10.1689;-4.0744,-2.4926,10.4902;-4.5365,-2.7527,8.4077;-5.3992,-2.6711,7.7185;-4.2217,-3.8149,8.3858;-3.0418,-2.0893,6.6735;-1.3978,-1.201,4.9997;-2.1516,-.6759,4.3678;-1.2692,-2.2022,4.5467;-.0567,-.4687,4.8741;.2626,-.4753,3.8119;.6991,-1.0556,5.4233;-.0724,.983,5.3558;-.3682,1.0212,6.4207;-.8577,1.5352,4.8033;1.2616,1.7192,5.1911;1.1232,2.7848,5.4581;1.5579,1.706,4.1238;2.3973,1.1408,6.0354;2.1163,1.1152,7.1042;2.6378,.1064,5.7372;3.3192,1.7437,5.9406;-3.6605,-2.8655,5.9484;-1.8617,-1.3715,6.4194;-1.6078,-.5997,7.1551;-3.4968,-1.9152,7.9985;.0813,-1.476,10.5078;1.0817,-1.8368,10.8148;-.5609,-1.456,11.4075;.1991,-.4332,10.1589;-.5181,-2.3495,9.4085;-.6749,-3.374,9.7998;-1.5169,-1.9754,9.1279;.3495,-2.422,8.1568;1.3025,-2.9461,8.3828;.6313,-1.4113,7.814;-.2937,-3.1766,6.9928;.3338,-3.4258,5.9713;-1.1936,-3.783,7.263;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.599979039134</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">0.002001276407 0.000452247895 0.030198250510 0.008706421429</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="126">-0.007281237 -0.000542222 0.000057067 0.000074426 0.000288940 0.000493637 0.000688335 0.001008814 0.001118946 0.001488064 0.001714682 0.002835483 0.002940736 0.003107838 0.003583169 0.004128897 0.005828055 0.006085315 0.006641254 0.007934996 0.008566967 0.009728479 0.012819186 0.013998552 0.018163291 0.020161881 0.021642568 0.023716214 0.027634121 0.030303081 0.032548694 0.032961231 0.033949282 0.035931763 0.038531835 0.042952470 0.046000529 0.049727551 0.050716228 0.050945305 0.052201778 0.052827401 0.053638266 0.056881008 0.057185430 0.062125663 0.063127325 0.068276570 0.070741808 0.073418927 0.076248475 0.077096239 0.078306139 0.081319544 0.083297070 0.084775419 0.086087233 0.092369787 0.098757000 0.099748810 0.110971220 0.113051288 0.113328408 0.114861877 0.117530825 0.129620580 0.134870163 0.136399755 0.137912925 0.140277409 0.142214062 0.151048710 0.157266504 0.170220274 0.172185206 0.173598891 0.186930243 0.188124415 0.196990566 0.205515663 0.207860894 0.212939008 0.230871597 0.243102879 0.249376139 0.295157921 0.300652105 0.354861339 0.374692329 0.419725264 0.425096383 0.466439781 0.540910476 0.545679300 0.592244813 0.596026994 0.620667314 0.643852038 0.746755324 0.751758391 0.757647705 0.766744355 0.771027228 0.775613505 0.782166227 0.784640317 0.787561118 0.800220812 0.807286019 0.810994793 0.817218567 0.831126847 0.835487827 0.844001037 0.864523927 0.871683027 0.897943522 0.903517358 0.905682344 0.908680783 0.911806016 0.915831046 0.923686627 0.972414494 1.519893321 1.608055502</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.42563758" y3="-0.89990425" z3="9.91343862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.3098184" y3="-0.74282918" z3="9.2684285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.63658724" y3="-0.21308489" z3="9.56930221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.70735199" y3="-0.62545525" z3="10.94884434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.93718159" y3="-2.34212408" z3="9.8209011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.72735675" y3="-3.03429384" z3="10.16996664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.06916354" y3="-2.48156891" z3="10.49222362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.53386421" y3="-2.74505915" z3="8.40966309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.39703164" y3="-2.66541297" z3="7.72072088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.21910978" y3="-3.8070422" z3="8.39018234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.03869759" y3="-2.08809804" z3="6.6734209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.38894513" y3="-1.20889422" z3="4.99948404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.14465998" y3="-0.69170859" z3="4.36318608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.25115066" y3="-2.21161397" z3="4.55214991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.05205395" y3="-0.46885763" z3="4.87505912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.27187218" y3="-0.47975673" z3="3.81431687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.70454079" y3="-1.04856514" z3="5.43072168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.07733112" y3="0.98541217" z3="5.34877657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.37550682" y3="1.02776173" z3="6.41273884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.86450276" y3="1.53007298" z3="4.79164898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.25263338" y3="1.72845342" z3="5.18259027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.10832786" y3="2.79416488" z3="5.4461555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.54955827" y3="1.71352662" z3="4.11554629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.39120348" y3="1.15894111" z3="6.02909468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.10997268" y3="1.13492641" z3="7.09787212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.6373055" y3="0.12518283" z3="5.73388946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.30978645" y3="1.76652918" z3="5.93298546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.65943498" y3="-2.86273213" z3="5.94880588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.85378938" y3="-1.37688034" z3="6.41991865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.59998946" y3="-0.60270953" z3="7.15206464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.49453034" y3="-1.90828431" z3="7.99681683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.0777275" y3="-1.49783185" z3="10.51751264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="1.07408726" y3="-1.8670188" z3="10.82710668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.56829164" y3="-1.47774449" z3="11.41398664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.20474446" y3="-0.45461305" z3="10.17429297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.52303678" y3="-2.3613904" z3="9.41150568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.68691036" y3="-3.38730991" z3="9.79613271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.51890481" y3="-1.98008264" z3="9.13004736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.34746146" y3="-2.43125592" z3="8.16161125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.29861438" y3="-2.95887644" z3="8.38789213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.63249124" y3="-1.41978567" z3="7.82327002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.29654908" y3="-3.1789457" z3="6.99256344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.33423714" y3="-3.4290065" z3="5.97372405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.19553826" y3="-3.78684732" z3="7.26181317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" 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 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.4256,-.8999,9.9134;-6.3098,-.7428,9.2684;-4.6366,-.2131,9.5693;-5.7074,-.6255,10.9488;-4.9372,-2.3421,9.8209;-5.7274,-3.0343,10.17;-4.0692,-2.4816,10.4922;-4.5339,-2.7451,8.4097;-5.397,-2.6654,7.7207;-4.2191,-3.807,8.3902;-3.0387,-2.0881,6.6734;-1.3889,-1.2089,4.9995;-2.1447,-.6917,4.3632;-1.2512,-2.2116,4.5521;-.0521,-.4689,4.8751;.2719,-.4798,3.8143;.7045,-1.0486,5.4307;-.0773,.9854,5.3488;-.3755,1.0278,6.4127;-.8645,1.5301,4.7916;1.2526,1.7285,5.1826;1.1083,2.7942,5.4462;1.5496,1.7135,4.1155;2.3912,1.1589,6.0291;2.11,1.1349,7.0979;2.6373,.1252,5.7339;3.3098,1.7665,5.933;-3.6594,-2.8627,5.9488;-1.8538,-1.3769,6.4199;-1.6,-.6027,7.1521;-3.4945,-1.9083,7.9968;.0777,-1.4978,10.5175;1.0741,-1.867,10.8271;-.5683,-1.4777,11.414;.2047,-.4546,10.1743;-.523,-2.3614,9.4115;-.6869,-3.3873,9.7961;-1.5189,-1.9801,9.13;.3475,-2.4313,8.1616;1.2986,-2.9589,8.3879;.6325,-1.4198,7.8233;-.2965,-3.1789,6.9926;.3342,-3.429,5.9737;-1.1955,-3.7868,7.2618;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.599975756699</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">0.002893019016 0.000466271595 0.026095824674 0.008703055065</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="126">-0.007279236 -0.000597357 0.000023182 0.000081337 0.000290943 0.000494421 0.000686626 0.001040032 0.001168809 0.001496236 0.001726129 0.002844766 0.002967166 0.003155157 0.003610435 0.004135790 0.005832367 0.006083377 0.006645024 0.007939065 0.008567211 0.009728075 0.012832983 0.013998666 0.018164164 0.020221203 0.021651997 0.023717626 0.027638684 0.030303662 0.032595330 0.032961566 0.033983052 0.035939376 0.038531819 0.043041102 0.046003047 0.049731790 0.050716253 0.050944189 0.052202266 0.052833917 0.053664726 0.056898164 0.057239085 0.062125921 0.063194501 0.068277120 0.070746099 0.073419133 0.076274548 0.077096702 0.078315303 0.081536785 0.083299755 0.084779867 0.086087799 0.092369362 0.098756912 0.099826701 0.110981985 0.113069265 0.113336866 0.114862444 0.117533336 0.129633538 0.134868495 0.136408487 0.137914047 0.140277164 0.142213943 0.151048161 0.157269838 0.170225287 0.172187188 0.173599231 0.186930323 0.188163207 0.197007921 0.205532191 0.207882477 0.212961029 0.230880077 0.243140555 0.249373331 0.295156510 0.300653927 0.354911314 0.374701218 0.419726023 0.425245443 0.466597575 0.540943017 0.545689617 0.592255950 0.596027092 0.620671523 0.643852383 0.746755373 0.751758821 0.757650168 0.766780489 0.771027177 0.775618690 0.782166805 0.784640762 0.787687256 0.800305196 0.807968119 0.811003016 0.817233126 0.831146179 0.835490494 0.844001778 0.864589421 0.871684151 0.898212578 0.903560352 0.905687217 0.908681378 0.911805781 0.915917034 0.923689764 0.972426982 1.520020469 1.608102639</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.41713444" y3="-0.89053809" z3="9.91556723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.31016435" y3="-0.74006064" z3="9.28055217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.63521178" y3="-0.19771891" z3="9.56057794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.68125617" y3="-0.62054521" z3="10.951142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92615222" y3="-2.33440061" z3="9.82361176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.71333656" y3="-3.02759458" z3="10.1778317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.05547661" y3="-2.47314698" z3="10.49095212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.52930134" y3="-2.74071727" z3="8.41012978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.39633974" y3="-2.66361321" z3="7.72572049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.2120707" y3="-3.80220299" z3="8.38975768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.03648496" y3="-2.08565442" z3="6.6706565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.38072595" y3="-1.21503469" z3="4.99754885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.13730119" y3="-0.70378729" z3="4.35764006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.23636981" y3="-2.21874549" z3="4.55421942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.04684644" y3="-0.46967202" z3="4.87450822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.28237075" y3="-0.48630113" z3="3.81540842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.70976136" y3="-1.04212794" z3="5.43772682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.08082722" y3="0.98753465" z3="5.33851962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.38518765" y3="1.03574413" z3="6.40042167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.86700198" y3="1.52514702" z3="4.77344091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.2468259" y3="1.73483538" z3="5.17475822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.09729122" y3="2.80128067" z3="5.43213006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.54864948" y3="1.71539168" z3="4.10934272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.38354776" y3="1.174279" z3="6.02918099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.09738532" y3="1.15383046" z3="7.09655662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.63559459" y3="0.1403151" z3="5.73969711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.29973308" y3="1.7855155" z3="5.93474756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.65802413" y3="-2.86048071" z3="5.94719025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.84852373" y3="-1.37929429" z3="6.41728853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.59202716" y3="-0.60551162" z3="7.14942484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.49413193" y3="-1.90075643" z3="7.99243909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.06823388" y3="-1.51591513" z3="10.52585047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="1.06106618" y3="-1.89272165" z3="10.83770456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.58160935" y3="-1.49696921" z3="11.41998019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.20272644" y3="-0.4713137" z3="10.18881292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.53274957" y3="-2.37033409" z3="9.41290921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.70410337" y3="-3.39716488" z3="9.79187937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.52527272" y3="-1.98201633" z3="9.12951341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.3422877" y3="-2.43943015" z3="8.16625311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.29031127" y3="-2.97144245" z3="8.39484293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.63269524" y3="-1.42797579" z3="7.83235646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.29921675" y3="-3.18164645" z3="6.99242078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.33499169" y3="-3.42886284" z3="5.974008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.19898584" y3="-3.79078907" z3="7.2571521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" 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 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.4171,-.8905,9.9156;-6.3102,-.7401,9.2806;-4.6352,-.1977,9.5606;-5.6813,-.6205,10.9511;-4.9262,-2.3344,9.8236;-5.7133,-3.0276,10.1778;-4.0555,-2.4731,10.491;-4.5293,-2.7407,8.4101;-5.3963,-2.6636,7.7257;-4.2121,-3.8022,8.3898;-3.0365,-2.0857,6.6707;-1.3807,-1.215,4.9975;-2.1373,-.7038,4.3576;-1.2364,-2.2187,4.5542;-.0468,-.4697,4.8745;.2824,-.4863,3.8154;.7098,-1.0421,5.4377;-.0808,.9875,5.3385;-.3852,1.0357,6.4004;-.867,1.5251,4.7734;1.2468,1.7348,5.1748;1.0973,2.8013,5.4321;1.5486,1.7154,4.1093;2.3835,1.1743,6.0292;2.0974,1.1538,7.0966;2.6356,.1403,5.7397;3.2997,1.7855,5.9347;-3.658,-2.8605,5.9472;-1.8485,-1.3793,6.4173;-1.592,-.6055,7.1494;-3.4941,-1.9008,7.9924;.0682,-1.5159,10.5259;1.0611,-1.8927,10.8377;-.5816,-1.497,11.42;.2027,-.4713,10.1888;-.5327,-2.3703,9.4129;-.7041,-3.3972,9.7919;-1.5253,-1.982,9.1295;.3423,-2.4394,8.1663;1.2903,-2.9714,8.3948;.6327,-1.428,7.8324;-.2992,-3.1816,6.9924;.335,-3.4289,5.974;-1.199,-3.7908,7.2572;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.599970567848</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">0.003319550383 0.000541615012 0.022444037444 0.008710019332</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="126">-0.007280716 -0.000912641 0.000079631 0.000090185 0.000292507 0.000496226 0.000689797 0.001063161 0.001291396 0.001544662 0.001767270 0.002853943 0.003003987 0.003211068 0.003608195 0.004136591 0.005835464 0.006093790 0.006643688 0.007942520 0.008579261 0.009728392 0.012847887 0.014000944 0.018166448 0.020247898 0.021660319 0.023717991 0.027638334 0.030305259 0.032707053 0.032966227 0.034010698 0.035962642 0.038531951 0.043106860 0.046003699 0.049737327 0.050717521 0.050943840 0.052204085 0.052834399 0.053699434 0.056947475 0.057335875 0.062125738 0.063302283 0.068277071 0.070748390 0.073419855 0.076273176 0.077097285 0.078319153 0.081836915 0.083391728 0.084786617 0.086087673 0.092369653 0.098760738 0.099948429 0.110983322 0.113124712 0.113353909 0.114862591 0.117533190 0.129655058 0.134870651 0.136409141 0.137915988 0.140277129 0.142215068 0.151049176 0.157302928 0.170242085 0.172186865 0.173598627 0.186933752 0.188249005 0.197105842 0.205540882 0.207913820 0.212989497 0.230882992 0.243270401 0.249369201 0.295156058 0.300654733 0.354922026 0.374702259 0.419724604 0.425348045 0.466696689 0.540960704 0.545696114 0.592263740 0.596027238 0.620684105 0.643858626 0.746755499 0.751759517 0.757651612 0.766781994 0.771027154 0.775620882 0.782166940 0.784641180 0.787867301 0.800357267 0.808895213 0.811005035 0.817235655 0.831285323 0.835491031 0.844002046 0.864821245 0.871684838 0.898512516 0.903648297 0.905805244 0.908682650 0.911807219 0.916011719 0.923704042 0.972434903 1.520084778 1.608107067</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.40096583" y3="-0.88968292" z3="9.92691065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.29064374" y3="-0.72308713" z3="9.29518241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61276774" y3="-0.20532365" z3="9.57643951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.66954671" y3="-0.61871699" z3="10.96693329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92248394" y3="-2.33269792" z3="9.8214332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.71330003" y3="-3.02170024" z3="10.17399235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.05004473" y3="-2.48238827" z3="10.48198195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.5320122" y3="-2.7296949" z3="8.40448899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.39979326" y3="-2.64130955" z3="7.72343452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.22220759" y3="-3.79216059" z3="8.37621715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.03315289" y3="-2.08598967" z3="6.6674278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.37389704" y3="-1.22230913" z3="4.99409394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.13129908" y3="-0.7147597" z3="4.35231025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.22614378" y3="-2.22644862" z3="4.55294695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.04228093" y3="-0.47289008" z3="4.87149089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.29109368" y3="-0.49413884" z3="3.81374829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.71436608" y3="-1.03933439" z3="5.44097834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.08464923" y3="0.98686628" z3="5.32695453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.39507517" y3="1.03981511" z3="6.38706096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87041587" y3="1.51781048" z3="4.75449522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.24073281" y3="1.73917378" z3="5.16579265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.08481527" y3="2.80652575" z3="5.41605497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.54851333" y3="1.71498984" z3="4.10191827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.37550871" y3="1.18854238" z3="6.0299297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.08311827" y3="1.17230606" z3="7.09593929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.63440995" y3="0.15415792" z3="5.74752331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.28937084" y3="1.80382295" z3="5.93746591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.65683235" y3="-2.85978129" z3="5.94454997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.84252877" y3="-1.38406805" z3="6.41390268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.58424338" y3="-0.6100716" z3="7.145221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.49128584" y3="-1.89725918" z3="7.98837548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.0598179" y3="-1.52802701" z3="10.53488825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="1.05020868" y3="-1.90992092" z3="10.84831076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.59303564" y3="-1.510648" z3="11.4270058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.1992177" y3="-0.4823963" z3="10.20302254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.54028503" y3="-2.37528521" z3="9.4158405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.71765787" y3="-3.40300453" z3="9.78986785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.52999045" y3="-1.98163796" z3="9.13007705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.33977193" y3="-2.44329712" z3="8.17243189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.2862583" y3="-2.97669437" z3="8.40419652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.63282743" y3="-1.4316756" z3="7.8412586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.29694361" y3="-3.1836853" z3="6.99492678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.34251522" y3="-3.43074622" z3="5.97991666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.19742518" y3="-3.79379198" z3="7.25543526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.401,-.8897,9.9269;-6.2906,-.7231,9.2952;-4.6128,-.2053,9.5764;-5.6695,-.6187,10.9669;-4.9225,-2.3327,9.8214;-5.7133,-3.0217,10.174;-4.05,-2.4824,10.482;-4.532,-2.7297,8.4045;-5.3998,-2.6413,7.7234;-4.2222,-3.7922,8.3762;-3.0332,-2.086,6.6674;-1.3739,-1.2223,4.9941;-2.1313,-.7148,4.3523;-1.2261,-2.2264,4.5529;-.0423,-.4729,4.8715;.2911,-.4941,3.8137;.7144,-1.0393,5.441;-.0846,.9869,5.327;-.3951,1.0398,6.3871;-.8704,1.5178,4.7545;1.2407,1.7392,5.1658;1.0848,2.8065,5.4161;1.5485,1.715,4.1019;2.3755,1.1885,6.0299;2.0831,1.1723,7.0959;2.6344,.1542,5.7475;3.2894,1.8038,5.9375;-3.6568,-2.8598,5.9445;-1.8425,-1.3841,6.4139;-1.5842,-.6101,7.1452;-3.4913,-1.8973,7.9884;.0598,-1.528,10.5349;1.0502,-1.9099,10.8483;-.593,-1.5106,11.427;.1992,-.4824,10.203;-.5403,-2.3753,9.4158;-.7177,-3.403,9.7899;-1.53,-1.9816,9.1301;.3398,-2.4433,8.1724;1.2863,-2.9767,8.4042;.6328,-1.4317,7.8413;-.2969,-3.1837,6.9949;.3425,-3.4307,5.9799;-1.1974,-3.7938,7.2554;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.599967491527</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">0.002810012607 0.000623036255 0.029867285884 0.008702279099</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="126">-0.007277384 -0.000963991 0.000068583 0.000084511 0.000303905 0.000495398 0.000689501 0.001072488 0.001375056 0.001577159 0.001840852 0.002857317 0.003036326 0.003212743 0.003607988 0.004136550 0.005836019 0.006097546 0.006643929 0.007942370 0.008603875 0.009729215 0.012866025 0.014008691 0.018178697 0.020268453 0.021663994 0.023717553 0.027639317 0.030312518 0.032805422 0.032978968 0.034021612 0.035993642 0.038531962 0.043134136 0.046003798 0.049739949 0.050719621 0.050946654 0.052206717 0.052838220 0.053756987 0.056979973 0.057462614 0.062131711 0.063432783 0.068277371 0.070748538 0.073424711 0.076409584 0.077104615 0.078320324 0.082042123 0.083633641 0.084809987 0.086088677 0.092371150 0.098768248 0.100070202 0.110983242 0.113193893 0.113379792 0.114862741 0.117533538 0.129669461 0.134903211 0.136410844 0.137915792 0.140277204 0.142218468 0.151050222 0.157304508 0.170241719 0.172208356 0.173598827 0.186943766 0.188356403 0.197296737 0.205567530 0.207942639 0.213260014 0.230894230 0.243914526 0.249431315 0.295200535 0.300666989 0.354944250 0.374710705 0.419765703 0.425459076 0.466780284 0.541001273 0.545696460 0.592274666 0.596028377 0.620709220 0.643876009 0.746755536 0.751760353 0.757651984 0.766818370 0.771027543 0.775635155 0.782166913 0.784641512 0.788077468 0.800393784 0.809638553 0.811008640 0.817236003 0.831627107 0.835491729 0.844023068 0.865434646 0.871685351 0.898721635 0.903766829 0.905912492 0.908696518 0.911814219 0.916054157 0.923708261 0.972435844 1.520093798 1.608109373</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.38480273" y3="-0.88649347" z3="9.94107485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.28175897" y3="-0.71781049" z3="9.31300309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.59700677" y3="-0.19896069" z3="9.5919738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.63967942" y3="-0.63042716" z3="10.98300282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.90866452" y3="-2.33354273" z3="9.82216638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.69873188" y3="-3.02379291" z3="10.17585227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.03091298" y3="-2.4887316" z3="10.47883276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.53250169" y3="-2.72460429" z3="8.3989203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.40722161" y3="-2.63115219" z3="7.72456591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.22557881" y3="-3.78887" z3="8.3616059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.03338989" y3="-2.08239742" z3="6.6609711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.36819998" y3="-1.22750259" z3="4.98915936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.1258256" y3="-0.72261914" z3="4.34583392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.21828867" y3="-2.23213643" z3="4.55019228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.03778061" y3="-0.47605687" z3="4.86707494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.29962694" y3="-0.50235463" z3="3.81077955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.71763738" y3="-1.03814252" z3="5.44237494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.08548068" y3="0.98605247" z3="5.31420389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.40389784" y3="1.04452488" z3="6.37161518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.867729" y3="1.51231807" z3="4.73308115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.23949999" y3="1.73978943" z3="5.15848022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.07935593" y3="2.80859492" z3="5.39941351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.55620135" y3="1.70811657" z3="4.09749511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.36789691" y3="1.19826979" z3="6.03626625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.06711488" y3="1.19102911" z3="7.09993684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.63001323" y3="0.16200941" z3="5.76471487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.28165896" y3="1.8136688" z3="5.94596655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.65866767" y3="-2.85419617" z3="5.93788035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.83778724" y3="-1.38719906" z3="6.40904661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.57925527" y3="-0.61149492" z3="7.13831673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.49397715" y3="-1.88911993" z3="7.97983609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.04719954" y3="-1.53519542" z3="10.5413665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="1.03362843" y3="-1.92267235" z3="10.86013849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.61079263" y3="-1.5158997" z3="11.42921707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.19434835" y3="-0.48999894" z3="10.21228482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.55106111" y3="-2.37700284" z3="9.41743448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.73393133" y3="-3.40499189" z3="9.78778216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.53805002" y3="-1.97895913" z3="9.12856553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.3338184" y3="-2.44466663" z3="8.17756217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.27829594" y3="-2.98045304" z3="8.41242803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.63029692" y3="-1.43285893" z3="7.84973523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.29954135" y3="-3.18175041" z3="6.99555279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.34528182" y3="-3.42940771" z3="5.98357771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.19972134" y3="-3.79352393" z3="7.25309038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.3848,-.8865,9.9411;-6.2818,-.7178,9.313;-4.597,-.199,9.592;-5.6397,-.6304,10.983;-4.9087,-2.3335,9.8222;-5.6987,-3.0238,10.1759;-4.0309,-2.4887,10.4788;-4.5325,-2.7246,8.3989;-5.4072,-2.6312,7.7246;-4.2256,-3.7889,8.3616;-3.0334,-2.0824,6.661;-1.3682,-1.2275,4.9892;-2.1258,-.7226,4.3458;-1.2183,-2.2321,4.5502;-.0378,-.4761,4.8671;.2996,-.5024,3.8108;.7176,-1.0381,5.4424;-.0855,.9861,5.3142;-.4039,1.0445,6.3716;-.8677,1.5123,4.7331;1.2395,1.7398,5.1585;1.0794,2.8086,5.3994;1.5562,1.7081,4.0975;2.3679,1.1983,6.0363;2.0671,1.191,7.0999;2.63,.162,5.7647;3.2817,1.8137,5.946;-3.6587,-2.8542,5.9379;-1.8378,-1.3872,6.409;-1.5793,-.6115,7.1383;-3.494,-1.8891,7.9798;.0472,-1.5352,10.5414;1.0336,-1.9227,10.8601;-.6108,-1.5159,11.4292;.1943,-.49,10.2123;-.5511,-2.377,9.4174;-.7339,-3.405,9.7878;-1.5381,-1.979,9.1286;.3338,-2.4447,8.1776;1.2783,-2.9805,8.4124;.6303,-1.4329,7.8497;-.2995,-3.1818,6.9956;.3453,-3.4294,5.9836;-1.1997,-3.7935,7.2531;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.599972153989</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">0.002880770771 0.000610911516 0.030204507383 0.008698843320</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="126">-0.007276791 -0.001030725 0.000075416 0.000095485 0.000302814 0.000496566 0.000689595 0.001071657 0.001411636 0.001593133 0.001898343 0.002856788 0.003037960 0.003247955 0.003618796 0.004136702 0.005856612 0.006097396 0.006645689 0.007942663 0.008609463 0.009729731 0.012896918 0.014012931 0.018188603 0.020276732 0.021665334 0.023717902 0.027643095 0.030322287 0.032835852 0.032991830 0.034023127 0.036011243 0.038532101 0.043141725 0.046003977 0.049739871 0.050721771 0.050946550 0.052207926 0.052840428 0.053804891 0.056997735 0.057670335 0.062130212 0.063419225 0.068277482 0.070751089 0.073440300 0.076739609 0.077147913 0.078320304 0.082071213 0.083923726 0.084843676 0.086090037 0.092372143 0.098775034 0.100151505 0.110984368 0.113247952 0.113420208 0.114862836 0.117534934 0.129692946 0.134943631 0.136436907 0.137915653 0.140277248 0.142220690 0.151049595 0.157323832 0.170249504 0.172227671 0.173599224 0.186955082 0.188438774 0.197499717 0.205581942 0.207979068 0.213566894 0.230902183 0.244533086 0.249468971 0.295251533 0.300685454 0.354976613 0.374721042 0.419787472 0.425541515 0.466839716 0.541047188 0.545696508 0.592293742 0.596029316 0.620757235 0.643904702 0.746755589 0.751762828 0.757652764 0.766874454 0.771027659 0.775658366 0.782170051 0.784641594 0.788375388 0.800428299 0.809978145 0.811014933 0.817238870 0.832355961 0.835502585 0.844045218 0.866181069 0.871685828 0.898855649 0.903825758 0.906067211 0.908712778 0.911814071 0.916326426 0.923709598 0.972436783 1.520099445 1.608120457</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.3650547" y3="-0.89174517" z3="9.95427525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.26452883" y3="-0.70588975" z3="9.34317412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.57818164" y3="-0.20568327" z3="9.59873198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.60947491" y3="-0.63352841" z3="11.00337161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.90321812" y3="-2.33974091" z3="9.81993894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.69560218" y3="-3.02663305" z3="10.17372172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.02245808" y3="-2.51004619" z3="10.46415621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.5383916" y3="-2.71845547" z3="8.39068232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.41601875" y3="-2.6087923" z3="7.72577718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.24036213" y3="-3.78321287" z3="8.33845393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.03240715" y3="-2.08359922" z3="6.65659507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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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="a20" x3="-0.86490763" y3="1.50867414" z3="4.71404924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.23959964" y3="1.73807052" z3="5.15259021">
                           <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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.0511776" y3="1.20694294" z3="7.10590499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.62383548" y3="0.16457628" z3="5.78501709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.27552148" y3="1.81751517" z3="5.9554499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.65612478" y3="-2.85717432" z3="5.93374983">
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                        </atom>
                        <atom elementType="C" id="a29" x3="-1.8368892" y3="-1.38818473" z3="6.40518316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.5792608" y3="-0.61110765" z3="7.13338613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.49508527" y3="-1.88851136" z3="7.9742616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.03808667" y3="-1.53655737" z3="10.54636438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="1.02246196" y3="-1.92712215" z3="10.86786422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.62322798" y3="-1.5178198" z3="11.43221538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.1885841" y3="-0.49071836" z3="10.2202171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.55764767" y3="-2.37506354" z3="9.41856969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.74331841" y3="-3.40345145" z3="9.78636592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.54307788" y3="-1.97502694" z3="9.12736706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.33106587" y3="-2.4421531" z3="8.18138603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.27503075" y3="-2.97745786" z3="8.41914484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.62804735" y3="-1.43029598" z3="7.85461668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.29788701" y3="-3.17985181" z3="6.99764649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.3502531" y3="-3.42672396" z3="5.98738442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.19794041" y3="-3.79299395" z3="7.252584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.3651,-.8917,9.9543;-6.2645,-.7059,9.3432;-4.5782,-.2057,9.5987;-5.6095,-.6335,11.0034;-4.9032,-2.3397,9.8199;-5.6956,-3.0266,10.1737;-4.0225,-2.51,10.4642;-4.5384,-2.7185,8.3907;-5.416,-2.6088,7.7258;-4.2404,-3.7832,8.3385;-3.0324,-2.0836,6.6566;-1.3656,-1.2315,4.9855;-2.1232,-.7291,4.3401;-1.214,-2.2371,4.5493;-.0359,-.4788,4.8631;.3041,-.5096,3.8078;.719,-1.0373,5.4427;-.0866,.9853,5.3031;-.4122,1.0488,6.358;-.8649,1.5087,4.714;1.2396,1.7381,5.1526;1.0774,2.8088,5.3835;1.5654,1.6978,4.0945;2.3605,1.2037,6.0445;2.0512,1.2069,7.1059;2.6238,.1646,5.785;3.2755,1.8175,5.9554;-3.6561,-2.8572,5.9337;-1.8369,-1.3882,6.4052;-1.5793,-.6111,7.1334;-3.4951,-1.8885,7.9743;.0381,-1.5366,10.5464;1.0225,-1.9271,10.8679;-.6232,-1.5178,11.4322;.1886,-.4907,10.2202;-.5576,-2.3751,9.4186;-.7433,-3.4035,9.7864;-1.5431,-1.975,9.1274;.3311,-2.4422,8.1814;1.275,-2.9775,8.4191;.628,-1.4303,7.8546;-.2979,-3.1799,6.9976;.3503,-3.4267,5.9874;-1.1979,-3.793,7.2526;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.599976366414</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">0.003254514253 0.000660650456 0.033037171316 0.008702448457</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="126">-0.007278861 -0.001111884 0.000085368 0.000090272 0.000302698 0.000510184 0.000691067 0.001082004 0.001409357 0.001600930 0.001892068 0.002856727 0.003052343 0.003317680 0.003670971 0.004138501 0.005858515 0.006097209 0.006645114 0.007942884 0.008611678 0.009732347 0.012903845 0.014013630 0.018200787 0.020287657 0.021669745 0.023718854 0.027644292 0.030325659 0.032838244 0.032992899 0.034024077 0.036012331 0.038532504 0.043144999 0.046003980 0.049739956 0.050722378 0.050946280 0.052209074 0.052843069 0.053840271 0.057003347 0.057990910 0.062144159 0.063537635 0.068277551 0.070759003 0.073454869 0.076973385 0.077332834 0.078320520 0.082074360 0.084024662 0.084871652 0.086090347 0.092372218 0.098780119 0.100192527 0.110986938 0.113275699 0.113480746 0.114862808 0.117536502 0.129739132 0.134970563 0.136523399 0.137918045 0.140277345 0.142224449 0.151050158 0.157391172 0.170276327 0.172241579 0.173600523 0.186965406 0.188492759 0.197633567 0.205593622 0.207995827 0.213809318 0.230906325 0.244946658 0.249525061 0.295292558 0.300697548 0.354991812 0.374724913 0.419813555 0.425685000 0.466967946 0.541137470 0.545696587 0.592333749 0.596030643 0.620806795 0.643929850 0.746755758 0.751762885 0.757652870 0.766897014 0.771027726 0.775667837 0.782173710 0.784641919 0.788705649 0.800445170 0.810032338 0.811020985 0.817240701 0.833164036 0.835511554 0.844067054 0.866985628 0.871686860 0.898925698 0.903866172 0.906154875 0.908725065 0.911820786 0.917087893 0.923744482 0.972436858 1.520111236 1.608134027</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.3501517" y3="-0.89468283" z3="9.97542356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.25325665" y3="-0.69794234" z3="9.36400605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.55547785" y3="-0.21473532" z3="9.63176916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.58786434" y3="-0.65988289" z3="11.02588511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.89914326" y3="-2.34449904" z3="9.81668206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.69619488" y3="-3.02879679" z3="10.16508667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.01563523" y3="-2.52834778" z3="10.45820652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.54534352" y3="-2.71052651" z3="8.38109497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.42711672" y3="-2.58723525" z3="7.71979831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.25754923" y3="-3.77829961" z3="8.31592738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.03234572" y3="-2.08296079" z3="6.65122127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.36329791" y3="-1.23476613" z3="4.98076313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.11965824" y3="-0.73463908" z3="4.33220318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.2106453" y3="-2.24159395" z3="4.54769694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.03368421" y3="-0.48202823" z3="4.85887705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.30916817" y3="-0.51670538" z3="3.8046424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.71991227" y3="-1.03777592" z3="5.44263562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.08619274" y3="0.98387309" z3="5.29281739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.4184463" y3="1.05182914" z3="6.345407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.86046841" y3="1.50547954" z3="4.69685742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.24173303" y3="1.73483248" z3="5.14779276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.07863283" y3="2.80715456" z3="5.37055766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.5758305" y3="1.68756848" z3="4.09257241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.35506729" y3="1.2051172" z3="6.05197832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.03782979" y3="1.21723897" z3="7.11104673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.61815195" y3="0.16332469" z3="5.80264732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.2720997" y3="1.81624412" z3="5.96481485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.65460072" y3="-2.85874301" z3="5.92934052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.83724156" y3="-1.38724167" z3="6.39987467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.5810829" y3="-0.60825824" z3="7.12665164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.49757023" y3="-1.8847705" z3="7.96757915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.03046935" y3="-1.53271781" z3="10.54853632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="1.01431495" y3="-1.9229471" z3="10.8717003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.6325716" y3="-1.51447891" z3="11.43298414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.18112938" y3="-0.48689737" z3="10.2231386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.56251032" y3="-2.37085662" z3="9.41922935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.74919226" y3="-3.39926458" z3="9.78622461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.54715429" y3="-1.97084371" z3="9.12545304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.32935761" y3="-2.43774603" z3="8.18437777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.2741175" y3="-2.97028263" z3="8.42511158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.62451112" y3="-1.42571278" z3="7.85657403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.2952333" y3="-3.1789969" z3="7.00074367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.35551241" y3="-3.42708197" z3="5.99293937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.19657026" y3="-3.79101728" z3="7.2535029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.3502,-.8947,9.9754;-6.2533,-.6979,9.364;-4.5555,-.2147,9.6318;-5.5879,-.6599,11.0259;-4.8991,-2.3445,9.8167;-5.6962,-3.0288,10.1651;-4.0156,-2.5283,10.4582;-4.5453,-2.7105,8.3811;-5.4271,-2.5872,7.7198;-4.2575,-3.7783,8.3159;-3.0323,-2.083,6.6512;-1.3633,-1.2348,4.9808;-2.1197,-.7346,4.3322;-1.2106,-2.2416,4.5477;-.0337,-.482,4.8589;.3092,-.5167,3.8046;.7199,-1.0378,5.4426;-.0862,.9839,5.2928;-.4184,1.0518,6.3454;-.8605,1.5055,4.6969;1.2417,1.7348,5.1478;1.0786,2.8072,5.3706;1.5758,1.6876,4.0926;2.3551,1.2051,6.052;2.0378,1.2172,7.111;2.6182,.1633,5.8026;3.2721,1.8162,5.9648;-3.6546,-2.8587,5.9293;-1.8372,-1.3872,6.3999;-1.5811,-.6083,7.1267;-3.4976,-1.8848,7.9676;.0305,-1.5327,10.5485;1.0143,-1.9229,10.8717;-.6326,-1.5145,11.433;.1811,-.4869,10.2231;-.5625,-2.3709,9.4192;-.7492,-3.3993,9.7862;-1.5472,-1.9708,9.1255;.3294,-2.4377,8.1844;1.2741,-2.9703,8.4251;.6245,-1.4257,7.8566;-.2952,-3.179,7.0007;.3555,-3.4271,5.9929;-1.1966,-3.791,7.2535;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.599978057529</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">0.004094822664 0.000725323252 0.030171763341 0.008701327644</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="126">-0.007279586 -0.001142420 0.000085358 0.000093629 0.000306131 0.000510999 0.000694146 0.001085370 0.001409053 0.001633635 0.001895429 0.002857236 0.003075000 0.003372811 0.003703323 0.004147664 0.005860567 0.006097642 0.006645193 0.007943470 0.008635063 0.009733524 0.012910674 0.014015077 0.018211472 0.020301519 0.021681446 0.023719541 0.027644572 0.030328036 0.032838396 0.032993040 0.034028638 0.036012525 0.038532559 0.043149453 0.046003993 0.049739805 0.050722969 0.050946581 0.052210757 0.052850151 0.053887794 0.057005031 0.058400939 0.062166531 0.063877767 0.068277763 0.070767722 0.073468408 0.077038867 0.077663260 0.078321739 0.082119984 0.084056873 0.084889266 0.086090352 0.092372560 0.098785511 0.100224540 0.110988608 0.113291324 0.113559400 0.114863205 0.117540125 0.129802216 0.134994766 0.136716805 0.137923719 0.140277954 0.142228023 0.151049971 0.157489083 0.170299192 0.172246370 0.173602191 0.186971981 0.188566709 0.197733962 0.205603117 0.208005589 0.214033067 0.230907336 0.245168817 0.249569559 0.295319417 0.300704734 0.354998856 0.374725036 0.419821663 0.425852284 0.467199222 0.541274067 0.545696629 0.592406897 0.596030939 0.620897939 0.643977245 0.746755814 0.751762942 0.757653465 0.766905340 0.771027772 0.775672484 0.782176456 0.784642342 0.789108116 0.800468842 0.810080346 0.811031622 0.817241214 0.834154536 0.835526288 0.844102549 0.867737952 0.871686728 0.898990635 0.903903069 0.906232611 0.908737740 0.911821327 0.918345204 0.923832782 0.972436851 1.520113592 1.608134330</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.3316477" y3="-0.90491241" z3="9.99028183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.23558108" y3="-0.68959989" z3="9.39417781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.538101" y3="-0.22157645" z3="9.64290806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.55946679" y3="-0.66873087" z3="11.04865885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.8936794" y3="-2.35725144" z3="9.81506452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.69250597" y3="-3.04058478" z3="10.16227913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.00734283" y3="-2.55651015" z3="10.44452757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.55354244" y3="-2.70827407" z3="8.3723725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.43941256" y3="-2.56930842" z3="7.72197088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.27390679" y3="-3.77690202" z3="8.29115754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.035055" y3="-2.08187106" z3="6.6458754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.36260305" y3="-1.23624581" z3="4.97717276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.11677714" y3="-0.73721853" z3="4.32517154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.20953428" y3="-2.24417364" z3="4.54680976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.03202092" y3="-0.48490685" z3="4.8564395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.31394939" y3="-0.52355154" z3="3.80333645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.71956015" y3="-1.03913737" z3="5.44413827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.08455933" y3="0.98253925" z3="5.28497179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.42361744" y3="1.05475007" z3="6.33511083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.8538508" y3="1.50349467" z3="4.68210431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.24575479" y3="1.73045322" z3="5.14610717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.08303095" y3="2.80411338" z3="5.36237481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.58769326" y3="1.6773851" z3="4.09370187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.35120703" y3="1.20322116" z3="6.06124158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.02653221" y3="1.22276974" z3="7.11790968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.6129445" y3="0.15921201" z3="5.82014116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.27063821" y3="1.81115445" z3="5.97682349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.65542379" y3="-2.85865864" z3="5.92347529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.84040995" y3="-1.38505799" z3="6.39561378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.58562225" y3="-0.60457" z3="7.12125353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50275724" y3="-1.88423514" z3="7.96165068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.02228781" y3="-1.52320528" z3="10.54760673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="1.00581257" y3="-1.91177718" z3="10.87384046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.64273254" y3="-1.50371088" z3="11.43029812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.17290318" y3="-0.47805" z3="10.22033994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.56766711" y3="-2.36429082" z3="9.41908192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.75348627" y3="-3.3921297" z3="9.78778463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.55239885" y3="-1.96630331" z3="9.12277044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.32635024" y3="-2.4323371" z3="8.18599201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.27186335" y3="-2.96239396" z3="8.42948637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.61985902" y3="-1.42039969" z3="7.85631704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.29505918" y3="-3.17728787" z3="7.00290832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.35733251" y3="-3.42633358" z3="5.99653822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.19731926" y3="-3.78820928" z3="7.25458629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.3316,-.9049,9.9903;-6.2356,-.6896,9.3942;-4.5381,-.2216,9.6429;-5.5595,-.6687,11.0487;-4.8937,-2.3573,9.8151;-5.6925,-3.0406,10.1623;-4.0073,-2.5565,10.4445;-4.5535,-2.7083,8.3724;-5.4394,-2.5693,7.722;-4.2739,-3.7769,8.2912;-3.0351,-2.0819,6.6459;-1.3626,-1.2362,4.9772;-2.1168,-.7372,4.3252;-1.2095,-2.2442,4.5468;-.032,-.4849,4.8564;.3139,-.5236,3.8033;.7196,-1.0391,5.4441;-.0846,.9825,5.285;-.4236,1.0548,6.3351;-.8539,1.5035,4.6821;1.2458,1.7305,5.1461;1.083,2.8041,5.3624;1.5877,1.6774,4.0937;2.3512,1.2032,6.0612;2.0265,1.2228,7.1179;2.6129,.1592,5.8201;3.2706,1.8112,5.9768;-3.6554,-2.8587,5.9235;-1.8404,-1.3851,6.3956;-1.5856,-.6046,7.1213;-3.5028,-1.8842,7.9617;.0223,-1.5232,10.5476;1.0058,-1.9118,10.8738;-.6427,-1.5037,11.4303;.1729,-.478,10.2203;-.5677,-2.3643,9.4191;-.7535,-3.3921,9.7878;-1.5524,-1.9663,9.1228;.3264,-2.4323,8.186;1.2719,-2.9624,8.4295;.6199,-1.4204,7.8563;-.2951,-3.1773,7.0029;.3573,-3.4263,5.9965;-1.1973,-3.7882,7.2546;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.599988702258</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">0.003250850542 0.000598524860 0.027500618761 0.008706785362</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="126">-0.007284811 -0.000787260 0.000087220 0.000096766 0.000310311 0.000513983 0.000694818 0.001087086 0.001411662 0.001646190 0.001922318 0.002858055 0.003089296 0.003394614 0.003721058 0.004153876 0.005859688 0.006098205 0.006645772 0.007943433 0.008657177 0.009733868 0.012909267 0.014024769 0.018212500 0.020306845 0.021689837 0.023719949 0.027644595 0.030330072 0.032838394 0.032993162 0.034042140 0.036012474 0.038532558 0.043159181 0.046004489 0.049740268 0.050723743 0.050949150 0.052211932 0.052855364 0.053916860 0.057006660 0.058774542 0.062187994 0.064310219 0.068278226 0.070774855 0.073482376 0.077049900 0.077858987 0.078323610 0.082185152 0.084062486 0.084891837 0.086090456 0.092373190 0.098787255 0.100258032 0.110989208 0.113296002 0.113625616 0.114863567 0.117544222 0.129878710 0.134997211 0.136945816 0.137935062 0.140277855 0.142231064 0.151051503 0.157535482 0.170302745 0.172247635 0.173603304 0.186975320 0.188641692 0.197826167 0.205606253 0.208015555 0.214092531 0.230908165 0.245219146 0.249578684 0.295323489 0.300706367 0.355025803 0.374736769 0.419828033 0.425973110 0.467412756 0.541404106 0.545696926 0.592472383 0.596031216 0.620998996 0.644048895 0.746755866 0.751763109 0.757653821 0.766906427 0.771027856 0.775675571 0.782178987 0.784643171 0.789462488 0.800497576 0.810151383 0.811042697 0.817242425 0.835022883 0.835606444 0.844124849 0.868260589 0.871686529 0.899074029 0.903936319 0.906343630 0.908750455 0.911822805 0.919409393 0.923959634 0.972439490 1.520117873 1.608137746</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.31611964" y3="-0.91215824" z3="10.00813403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.2219906" y3="-0.68394921" z3="9.41363419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.51447356" y3="-0.23719821" z3="9.66921575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.53684808" y3="-0.69623149" z3="11.06730113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.89401092" y3="-2.36614411" z3="9.81082272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.69933958" y3="-3.04408954" z3="10.15244821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.0073156" y3="-2.58186952" z3="10.43657708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.56224803" y3="-2.7036096" z3="8.36293022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.45028673" y3="-2.54875862" z3="7.71736095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.29414323" y3="-3.77333102" z3="8.26663545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.03680507" y3="-2.08237332" z3="6.6416453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.36403171" y3="-1.23602606" z3="4.97429513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.11534153" y3="-0.73691897" z3="4.31880844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.21221416" y3="-2.24522807" z3="4.54640958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.03178077" y3="-0.48744663" z3="4.85533579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.31674379" y3="-0.52864047" z3="3.80321653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.71758914" y3="-1.04157619" z3="5.44594949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.08283237" y3="0.98084186" z3="5.28097366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.42606738" y3="1.05569959" z3="6.32950068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.84851824" y3="1.50229129" z3="4.67399736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.24979398" y3="1.7254268" z3="5.14617257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.0886769" y3="2.80003485" z3="5.35862717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.59637178" y3="1.66858726" z3="4.09558321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.34978914" y3="1.19829158" z3="6.06782021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.02036882" y3="1.22150722" z3="7.12282522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.61030647" y3="0.15305264" z3="5.83093822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.27101164" y3="1.80395643" z3="5.98592416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.65435798" y3="-2.86266942" z3="5.91984892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.84610561" y3="-1.38050005" z3="6.39144329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.5930027" y3="-0.59953414" z3="7.1170766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50594826" y3="-1.8851285" z3="7.95733795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.01678236" y3="-1.50860763" z3="10.54402085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="1.00155297" y3="-1.89215809" z3="10.87230901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.64878705" y3="-1.48820079" z3="11.4264344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.16346398" y3="-0.46412351" z3="10.21268527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.56918118" y3="-2.35671796" z3="9.41867314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.75160946" y3="-3.38358154" z3="9.79177332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.55499131" y3="-1.96361498" z3="9.11947011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.32625969" y3="-2.42705667" z3="8.18674923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.27354754" y3="-2.95254364" z3="8.43304057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.61614958" y3="-1.41571561" z3="7.85249802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.29176018" y3="-3.17909392" z3="7.00703337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.36006116" y3="-3.42928211" z3="6.0013214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.19671976" y3="-3.78622436" z3="7.25757495">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.3161,-.9122,10.0081;-6.222,-.6839,9.4136;-4.5145,-.2372,9.6692;-5.5368,-.6962,11.0673;-4.894,-2.3661,9.8108;-5.6993,-3.0441,10.1524;-4.0073,-2.5819,10.4366;-4.5622,-2.7036,8.3629;-5.4503,-2.5488,7.7174;-4.2941,-3.7733,8.2666;-3.0368,-2.0824,6.6416;-1.364,-1.236,4.9743;-2.1153,-.7369,4.3188;-1.2122,-2.2452,4.5464;-.0318,-.4874,4.8553;.3167,-.5286,3.8032;.7176,-1.0416,5.4459;-.0828,.9808,5.281;-.4261,1.0557,6.3295;-.8485,1.5023,4.674;1.2498,1.7254,5.1462;1.0887,2.8,5.3586;1.5964,1.6686,4.0956;2.3498,1.1983,6.0678;2.0204,1.2215,7.1228;2.6103,.1531,5.8309;3.271,1.804,5.9859;-3.6544,-2.8627,5.9198;-1.8461,-1.3805,6.3914;-1.593,-.5995,7.1171;-3.5059,-1.8851,7.9573;.0168,-1.5086,10.544;1.0016,-1.8922,10.8723;-.6488,-1.4882,11.4264;.1635,-.4641,10.2127;-.5692,-2.3567,9.4187;-.7516,-3.3836,9.7918;-1.555,-1.9636,9.1195;.3263,-2.4271,8.1867;1.2735,-2.9525,8.433;.6161,-1.4157,7.8525;-.2918,-3.1791,7.007;.3601,-3.4293,6.0013;-1.1967,-3.7862,7.2576;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.599999815435</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">0.002630657347 0.000469353462 0.029539959967 0.008710986323</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="126">-0.007286560 -0.000388592 0.000085695 0.000091945 0.000314804 0.000513632 0.000694784 0.001087472 0.001418564 0.001657792 0.001950204 0.002858503 0.003095968 0.003394877 0.003717159 0.004155679 0.005859372 0.006099408 0.006647730 0.007943445 0.008664879 0.009734440 0.012910089 0.014029815 0.018213568 0.020306858 0.021691296 0.023721399 0.027644876 0.030332710 0.032840620 0.032994459 0.034054593 0.036012757 0.038532567 0.043168034 0.046005089 0.049740687 0.050725617 0.050949682 0.052213668 0.052861989 0.053952808 0.057007706 0.058961919 0.062197418 0.064469977 0.068278536 0.070778544 0.073486760 0.077053698 0.077936085 0.078324829 0.082196744 0.084066920 0.084896890 0.086090506 0.092373817 0.098788642 0.100283341 0.110989642 0.113296625 0.113652279 0.114864116 0.117546285 0.129919726 0.135002816 0.137078264 0.137944723 0.140278168 0.142234633 0.151052348 0.157565225 0.170306814 0.172251756 0.173605476 0.186979068 0.188705538 0.197899312 0.205614895 0.208020670 0.214158745 0.230907797 0.245283218 0.249606387 0.295329941 0.300707713 0.355036297 0.374737166 0.419830965 0.426031185 0.467534456 0.541478901 0.545697614 0.592513544 0.596031617 0.621055487 0.644088980 0.746755871 0.751763367 0.757654611 0.766907042 0.771027903 0.775676848 0.782178958 0.784643280 0.789698403 0.800519061 0.810245047 0.811051435 0.817243717 0.835363659 0.835894182 0.844139536 0.868531929 0.871688252 0.899100562 0.903960366 0.906403204 0.908761382 0.911823607 0.920135309 0.924085025 0.972439212 1.520117640 1.608143117</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.30255918" y3="-0.92477027" z3="10.02338025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.20720907" y3="-0.68005394" z3="9.43802869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.49835413" y3="-0.24892367" z3="9.68846888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.51919128" y3="-0.71291336" z3="11.0878263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.89163708" y3="-2.37945979" z3="9.80908104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.69985258" y3="-3.05647742" z3="10.14667006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.00353834" y3="-2.60838845" z3="10.4269787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.56910451" y3="-2.70345806" z3="8.35591909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.45962504" y3="-2.53741658" z3="7.71640149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.30672776" y3="-3.7744849" z3="8.24857993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.04063942" y3="-2.08088101" z3="6.63692356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.36527364" y3="-1.23440131" z3="4.97141443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.11284411" y3="-0.73401001" z3="4.31255871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.21500499" y3="-2.24445357" z3="4.54494282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.03061435" y3="-0.48941388" z3="4.85536052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.32022254" y3="-0.53151861" z3="3.8040473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.71612819" y3="-1.04525155" z3="5.44764849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.07880987" y3="0.97899295" z3="5.28083874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.42432983" y3="1.05467412" z3="6.32852407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.84174783" y3="1.50233774" z3="4.67208735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.25596078" y3="1.72035276" z3="5.14936246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.09679151" y3="2.79530766" z3="5.36144387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.60515663" y3="1.6627668" z3="4.09971539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.35230711" y3="1.19069384" z3="6.07383364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.01988844" y3="1.21402155" z3="7.12786854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.61157459" y3="0.14513898" z3="5.8371705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.27490342" y3="1.79464376" z3="5.99494508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.65670353" y3="-2.86201826" z3="5.91475561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.85210676" y3="-1.37590941" z3="6.38721406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.59975056" y3="-0.59496528" z3="7.11316848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51054498" y3="-1.88624286" z3="7.95335586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.00829888" y3="-1.48790443" z3="10.53525633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.99547014" y3="-1.86261813" z3="10.86651991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.65739269" y3="-1.46430406" z3="11.4173012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.14845649" y3="-0.44546781" z3="10.19525827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.57259893" y3="-2.34833992" z3="9.41683968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.74957769" y3="-3.3731312" z3="9.79805369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.5603238" y3="-1.96277519" z3="9.11398941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.32376866" y3="-2.42309529" z3="8.1858923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.27197066" y3="-2.94561232" z3="8.43493273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.61182353" y3="-1.4127677" z3="7.84684645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.29280235" y3="-3.18083459" z3="7.00917999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.3583055" y3="-3.43360642" z3="6.00427139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.20052456" y3="-3.78367361" z3="7.25951757">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.3026,-.9248,10.0234;-6.2072,-.6801,9.438;-4.4984,-.2489,9.6885;-5.5192,-.7129,11.0878;-4.8916,-2.3795,9.8091;-5.6999,-3.0565,10.1467;-4.0035,-2.6084,10.427;-4.5691,-2.7035,8.3559;-5.4596,-2.5374,7.7164;-4.3067,-3.7745,8.2486;-3.0406,-2.0809,6.6369;-1.3653,-1.2344,4.9714;-2.1128,-.734,4.3126;-1.215,-2.2445,4.5449;-.0306,-.4894,4.8554;.3202,-.5315,3.804;.7161,-1.0453,5.4476;-.0788,.979,5.2808;-.4243,1.0547,6.3285;-.8417,1.5023,4.6721;1.256,1.7204,5.1494;1.0968,2.7953,5.3614;1.6052,1.6628,4.0997;2.3523,1.1907,6.0738;2.0199,1.214,7.1279;2.6116,.1451,5.8372;3.2749,1.7946,5.9949;-3.6567,-2.862,5.9148;-1.8521,-1.3759,6.3872;-1.5998,-.595,7.1132;-3.5105,-1.8862,7.9534;.0083,-1.4879,10.5353;.9955,-1.8626,10.8665;-.6574,-1.4643,11.4173;.1485,-.4455,10.1953;-.5726,-2.3483,9.4168;-.7496,-3.3731,9.7981;-1.5603,-1.9628,9.114;.3238,-2.4231,8.1859;1.272,-2.9456,8.4349;.6118,-1.4128,7.8468;-.2928,-3.1808,7.0092;.3583,-3.4336,6.0043;-1.2005,-3.7837,7.2595;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600009463289</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">0.001726402695 0.000314016306 0.035810597686 0.008709676766</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="126">-0.007287410 -0.000180537 0.000086236 0.000102030 0.000313806 0.000512717 0.000694778 0.001087954 0.001421516 0.001659497 0.001960482 0.002858700 0.003097571 0.003395110 0.003714979 0.004157288 0.005859222 0.006098715 0.006650586 0.007943211 0.008664145 0.009737177 0.012909767 0.014033386 0.018217348 0.020309445 0.021691592 0.023723298 0.027644900 0.030333627 0.032843560 0.032995959 0.034063213 0.036013274 0.038532608 0.043176966 0.046006006 0.049741370 0.050725930 0.050951602 0.052215138 0.052864725 0.053965698 0.057008073 0.059061470 0.062204164 0.064569699 0.068278939 0.070778755 0.073488919 0.077053666 0.077952210 0.078325207 0.082201931 0.084068073 0.084897371 0.086090682 0.092374895 0.098788980 0.100297100 0.110989540 0.113296711 0.113658950 0.114864440 0.117548303 0.129953327 0.135003599 0.137168736 0.137953732 0.140278611 0.142236122 0.151054110 0.157566136 0.170320878 0.172259834 0.173605831 0.186979931 0.188750753 0.197937792 0.205617158 0.208023635 0.214175024 0.230915008 0.245290031 0.249618635 0.295337896 0.300710978 0.355051873 0.374749707 0.419847315 0.426032206 0.467558556 0.541496541 0.545697751 0.592526550 0.596031956 0.621089385 0.644134200 0.746756161 0.751763427 0.757655212 0.766907805 0.771028123 0.775678267 0.782180546 0.784643840 0.789793095 0.800530261 0.810322474 0.811064640 0.817244594 0.835404565 0.836220071 0.844155504 0.868569543 0.871690281 0.899146300 0.903978866 0.906475774 0.908773726 0.911824054 0.920389557 0.924113405 0.972445145 1.520117948 1.608156472</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.29406996" y3="-0.93481561" z3="10.03285091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.19830638" y3="-0.68170821" z3="9.44790445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.48504665" y3="-0.263543" z3="9.70210817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.50729591" y3="-0.73370908" z3="11.09755164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.89379481" y3="-2.39055471" z3="9.80656556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.70624922" y3="-3.06393418" z3="10.1408389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.00678885" y3="-2.63023941" z3="10.42166253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.57599658" y3="-2.70492565" z3="8.35074032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.4679937" y3="-2.53138859" z3="7.71602475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.31846997" y3="-3.77447671" z3="8.23301228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.04485225" y3="-2.08094718" z3="6.63446176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.36917631" y3="-1.23077857" z3="4.97127324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.22161492" y3="-2.24137079" z3="4.54503838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.03173461" y3="-0.49016447" z3="4.85792328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.3190749" y3="-0.5301323" z3="3.80654699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.71317828" y3="-1.05018839" z3="5.44855377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.07476846" y3="0.97697649" z3="5.28816332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41782155" y3="1.05010945" z3="6.33673486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.83746335" y3="1.50440392" z3="4.68279517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.26171052" y3="1.71514362" z3="5.15636665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.10607779" y3="2.78965723" z3="5.37300558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.35882563" y3="1.17903412" z3="6.07600809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.02892968" y3="1.19842906" z3="7.13081454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.61518756" y3="0.1340159" z3="5.8342021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.28253046" y3="1.78133697" z3="5.99768297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.65761885" y3="-2.8653582" z3="5.91229963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.86034366" y3="-1.37044567" z3="6.38559712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.60979229" y3="-0.58999971" z3="7.11247081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51649631" y3="-1.88765926" z3="7.95106578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.00417998" y3="-1.46330929" z3="10.5238754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.99486846" y3="-1.82680753" z3="10.8575415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.66045956" y3="-1.43645601" z3="11.40670543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.13537915" y3="-0.42286223" z3="10.17333045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.57151416" y3="-2.33945104" z3="9.41456042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.74015352" y3="-3.36198838" z3="9.80609568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.56237555" y3="-1.9639455" z3="9.10889036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.3239767" y3="-2.41904952" z3="8.18316318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.27394938" y3="-2.93766407" z3="8.43359587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.60876843" y3="-1.41001664" z3="7.83773004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.29247102" y3="-3.18399999" z3="7.01166483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.35548419" y3="-3.43863178" z3="6.00580146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.20273022" y3="-3.78215937" z3="7.26325897">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.2941,-.9348,10.0329;-6.1983,-.6817,9.4479;-4.485,-.2635,9.7021;-5.5073,-.7337,11.0976;-4.8938,-2.3906,9.8066;-5.7062,-3.0639,10.1408;-4.0068,-2.6302,10.4217;-4.576,-2.7049,8.3507;-5.468,-2.5314,7.716;-4.3185,-3.7745,8.233;-3.0449,-2.0809,6.6345;-1.3692,-1.2308,4.9713;-2.1132,-.7278,4.3101;-1.2216,-2.2414,4.545;-.0317,-.4902,4.8579;.3191,-.5301,3.8065;.7132,-1.0502,5.4486;-.0748,.977,5.2882;-.4178,1.0501,6.3367;-.8375,1.5044,4.6828;1.2617,1.7151,5.1564;1.1061,2.7897,5.373;1.6082,1.6607,4.1057;2.3588,1.179,6.076;2.0289,1.1984,7.1308;2.6152,.134,5.8342;3.2825,1.7813,5.9977;-3.6576,-2.8654,5.9123;-1.8603,-1.3704,6.3856;-1.6098,-.59,7.1125;-3.5165,-1.8877,7.9511;.0042,-1.4633,10.5239;.9949,-1.8268,10.8575;-.6605,-1.4365,11.4067;.1354,-.4229,10.1733;-.5715,-2.3395,9.4146;-.7402,-3.362,9.8061;-1.5624,-1.9639,9.1089;.324,-2.419,8.1832;1.2739,-2.9377,8.4336;.6088,-1.41,7.8377;-.2925,-3.184,7.0117;.3555,-3.4386,6.0058;-1.2027,-3.7822,7.2633;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600016942997</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">0.001286133021 0.000216389795 0.032613169112 0.008714487030</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="126">-0.007293329 -0.000112874 0.000089885 0.000113935 0.000313842 0.000513247 0.000694835 0.001087963 0.001436596 0.001666872 0.001993157 0.002858998 0.003100339 0.003398821 0.003715005 0.004157486 0.005859082 0.006097988 0.006658043 0.007943086 0.008666989 0.009744826 0.012909677 0.014034842 0.018226025 0.020320705 0.021693286 0.023725234 0.027644930 0.030335590 0.032848438 0.032999434 0.034067852 0.036014918 0.038532622 0.043184356 0.046006471 0.049742021 0.050726309 0.050953763 0.052215412 0.052865570 0.053973250 0.057009414 0.059113788 0.062210467 0.064586012 0.068279339 0.070780126 0.073489381 0.077053836 0.077954683 0.078326042 0.082204096 0.084072738 0.084900049 0.086090809 0.092375893 0.098789121 0.100302311 0.110990077 0.113296823 0.113660897 0.114864695 0.117549025 0.129969985 0.135005193 0.137204284 0.137957302 0.140278589 0.142238600 0.151056775 0.157570789 0.170349308 0.172269498 0.173606475 0.186981555 0.188786129 0.197965252 0.205619663 0.208030048 0.214184738 0.230914670 0.245293747 0.249630016 0.295347270 0.300713479 0.355056114 0.374751731 0.419851626 0.426032584 0.467560689 0.541497875 0.545697896 0.592528062 0.596031895 0.621097803 0.644146500 0.746756620 0.751763394 0.757655536 0.766918519 0.771028258 0.775681912 0.782181988 0.784643879 0.789851784 0.800538719 0.810378028 0.811065579 0.817244623 0.835414784 0.836428556 0.844159945 0.868586331 0.871698248 0.899167829 0.903987264 0.906554999 0.908785001 0.911824983 0.920457601 0.924121103 0.972444213 1.520118963 1.608162853</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.2827002" y3="-0.94695717" z3="10.04745239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.18669607" y3="-0.68197832" z3="9.46831659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.47101481" y3="-0.27599177" z3="9.72232885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.49376085" y3="-0.75252757" z3="11.11568722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.88981616" y3="-2.40241407" z3="9.80588311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.70393263" y3="-3.07555974" z3="10.13669163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.00076348" y3="-2.65157059" z3="10.41520458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.57841491" y3="-2.70672032" z3="8.34554261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.4725409" y3="-2.52592586" z3="7.71423614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.32343643" y3="-3.7775776" z3="8.22055561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.04782598" y3="-2.07953078" z3="6.62982207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.37028925" y3="-1.22805532" z3="4.96815967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.11134079" y3="-0.72348445" z3="4.3047109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.22396171" y3="-2.23921969" z3="4.54259627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.03072239" y3="-0.49073772" z3="4.85770687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.32084198" y3="-0.52914862" z3="3.80638121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.7123404" y3="-1.05403809" z3="5.44771151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.07009882" y3="0.97551017" z3="5.29162478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41246263" y3="1.04695652" z3="6.34077628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.83192012" y3="1.5064228" z3="4.68787471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.26819708" y3="1.71050618" z3="5.16103789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.11520773" y3="2.78486165" z3="5.38103229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.61383452" y3="1.65822578" z3="4.10976291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.36481529" y3="1.16888221" z3="6.07854856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.03565333" y3="1.18599495" z3="7.13391435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.61877064" y3="0.12387315" z3="5.83336423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.28986636" y3="1.76915026" z3="6.00140199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.6605329" y3="-2.86336464" z3="5.90705316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.86527186" y3="-1.36612879" z3="6.38123109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.61513383" y3="-0.58656271" z3="7.10926748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51786055" y3="-1.89074776" z3="7.94802264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.00769935" y3="-1.44041243" z3="10.51371587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.98549209" y3="-1.79419437" z3="10.85080415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.6726478" y3="-1.40974304" z3="11.39620667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.11636848" y3="-0.40248061" z3="10.15328296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.57763784" y3="-2.33022376" z3="9.41227326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.74100129" y3="-3.34998422" z3="9.81316663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.57027292" y3="-1.96268148" z3="9.10233662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.31937347" y3="-2.41565723" z3="8.18230957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.2690337" y3="-2.93323718" z3="8.43593116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.60472385" y3="-1.40825957" z3="7.83281755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.2960416" y3="-3.18465277" z3="7.01302855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.35165963" y3="-3.44204868" z3="6.00814873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.20874225" y3="-3.77917944" z3="7.26445156">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.2827,-.947,10.0475;-6.1867,-.682,9.4683;-4.471,-.276,9.7223;-5.4938,-.7525,11.1157;-4.8898,-2.4024,9.8059;-5.7039,-3.0756,10.1367;-4.0008,-2.6516,10.4152;-4.5784,-2.7067,8.3455;-5.4725,-2.5259,7.7142;-4.3234,-3.7776,8.2206;-3.0478,-2.0795,6.6298;-1.3703,-1.2281,4.9682;-2.1113,-.7235,4.3047;-1.224,-2.2392,4.5426;-.0307,-.4907,4.8577;.3208,-.5291,3.8064;.7123,-1.054,5.4477;-.0701,.9755,5.2916;-.4125,1.047,6.3408;-.8319,1.5064,4.6879;1.2682,1.7105,5.161;1.1152,2.7849,5.381;1.6138,1.6582,4.1098;2.3648,1.1689,6.0785;2.0357,1.186,7.1339;2.6188,.1239,5.8334;3.2899,1.7692,6.0014;-3.6605,-2.8634,5.9071;-1.8653,-1.3661,6.3812;-1.6151,-.5866,7.1093;-3.5179,-1.8907,7.948;-.0077,-1.4404,10.5137;.9855,-1.7942,10.8508;-.6726,-1.4097,11.3962;.1164,-.4025,10.1533;-.5776,-2.3302,9.4123;-.741,-3.35,9.8132;-1.5703,-1.9627,9.1023;.3194,-2.4157,8.1823;1.269,-2.9332,8.4359;.6047,-1.4083,7.8328;-.296,-3.1847,7.013;.3517,-3.442,6.0081;-1.2087,-3.7792,7.2645;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600021096285</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">0.000926682113 0.000206756928 0.033743127464 0.008712662548</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="126">-0.007291043 -0.000127122 0.000089996 0.000154689 0.000314909 0.000514526 0.000694830 0.001088536 0.001450984 0.001693764 0.002005214 0.002858323 0.003100975 0.003406073 0.003726069 0.004161003 0.005860525 0.006097563 0.006670593 0.007943734 0.008684136 0.009763564 0.012913585 0.014035091 0.018232169 0.020341180 0.021697339 0.023726136 0.027645243 0.030335648 0.032854612 0.033003471 0.034070504 0.036017375 0.038532646 0.043188558 0.046006700 0.049742180 0.050726688 0.050954415 0.052215690 0.052865772 0.053976240 0.057011215 0.059174786 0.062212997 0.064603506 0.068279712 0.070780810 0.073489502 0.077053942 0.077954548 0.078325997 0.082214075 0.084074885 0.084903802 0.086091065 0.092376517 0.098789183 0.100302581 0.110990552 0.113296903 0.113661934 0.114865222 0.117549754 0.129984988 0.135006885 0.137224414 0.137961701 0.140278772 0.142240748 0.151057538 0.157594534 0.170398637 0.172275638 0.173606868 0.186984713 0.188801363 0.197973950 0.205622619 0.208029914 0.214212673 0.230915401 0.245329220 0.249638325 0.295368566 0.300718902 0.355069681 0.374752532 0.419862682 0.426034836 0.467561565 0.541498462 0.545699001 0.592528138 0.596034107 0.621106535 0.644164529 0.746756954 0.751764064 0.757656489 0.766960551 0.771028728 0.775687796 0.782182430 0.784644007 0.789863497 0.800540009 0.810431383 0.811066964 0.817244975 0.835422972 0.836500162 0.844161435 0.868589109 0.871700306 0.899185296 0.904022716 0.906650965 0.908796652 0.911825317 0.920460911 0.924128039 0.972445039 1.520119641 1.608172287</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.28181137" y3="-0.95967228" z3="10.05273485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.18614142" y3="-0.69141154" z3="9.47596429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.46998707" y3="-0.28778736" z3="9.72948234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.4904786" y3="-0.77238504" z3="11.12132639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.8917082" y3="-2.41370623" z3="9.80291561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.70603588" y3="-3.08728509" z3="10.13243664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.0025068" y3="-2.66749749" z3="10.40799706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.58485859" y3="-2.70921384" z3="8.34141605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.48129088" y3="-2.52658336" z3="7.71564617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.33012283" y3="-3.77741108" z3="8.20867167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.05244734" y3="-2.07894759" z3="6.62785241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.37475432" y3="-1.22389262" z3="4.9690817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.11383437" y3="-0.71569106" z3="4.30620553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.23220096" y3="-2.23483602" z3="4.54196617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.03263852" y3="-0.49088789" z3="4.85927524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.31561187" y3="-0.52468896" z3="3.80677517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.70992541" y3="-1.06025175" z3="5.44383586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.06483271" y3="0.97302743" z3="5.30150574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.40166216" y3="1.03952852" z3="6.35256509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.82764457" y3="1.5099992" z3="4.70463063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.27525882" y3="1.70444519" z3="5.16881191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.12711294" y3="2.77792484" z3="5.39600566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.6155196" y3="1.65747661" z3="4.11577531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.37439969" y3="1.15378465" z3="6.07753548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.05031269" y3="1.16519199" z3="7.13428827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.6238493" y3="0.10963295" z3="5.82465331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.30091021" y3="1.75181101" z3="5.99986255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.66110847" y3="-2.8657374" z3="5.90444113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.87122764" y3="-1.36288736" z3="6.38153156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.6243478" y3="-0.58255597" z3="7.10963139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52682929" y3="-1.88856223" z3="7.94448893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.0083692" y3="-1.41632711" z3="10.5039716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.98805114" y3="-1.76045124" z3="10.84147739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.67113939" y3="-1.38248809" z3="11.38796125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.107724" y3="-0.38056729" z3="10.13415987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.57522242" y3="-2.31936523" z3="9.41142497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.73073137" y3="-3.3370966" z3="9.82113255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.57089103" y3="-1.96037239" z3="9.10109883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.31904104" y3="-2.40848897" z3="8.17955102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.27018923" y3="-2.92372417" z3="8.43249913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.60192252" y3="-1.40187425" z3="7.82552168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.29862361" y3="-3.18245634" z3="7.01490131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.3462488" y3="-3.44289226" z3="6.00907538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.21099223" y3="-3.77543897" z3="7.27028777">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.2818,-.9597,10.0527;-6.1861,-.6914,9.476;-4.47,-.2878,9.7295;-5.4905,-.7724,11.1213;-4.8917,-2.4137,9.8029;-5.706,-3.0873,10.1324;-4.0025,-2.6675,10.408;-4.5849,-2.7092,8.3414;-5.4813,-2.5266,7.7156;-4.3301,-3.7774,8.2087;-3.0524,-2.0789,6.6279;-1.3748,-1.2239,4.9691;-2.1138,-.7157,4.3062;-1.2322,-2.2348,4.542;-.0326,-.4909,4.8593;.3156,-.5247,3.8068;.7099,-1.0603,5.4438;-.0648,.973,5.3015;-.4017,1.0395,6.3526;-.8276,1.51,4.7046;1.2753,1.7044,5.1688;1.1271,2.7779,5.396;1.6155,1.6575,4.1158;2.3744,1.1538,6.0775;2.0503,1.1652,7.1343;2.6238,.1096,5.8247;3.3009,1.7518,5.9999;-3.6611,-2.8657,5.9044;-1.8712,-1.3629,6.3815;-1.6243,-.5826,7.1096;-3.5268,-1.8886,7.9445;-.0084,-1.4163,10.504;.9881,-1.7605,10.8415;-.6711,-1.3825,11.388;.1077,-.3806,10.1342;-.5752,-2.3194,9.4114;-.7307,-3.3371,9.8211;-1.5709,-1.9604,9.1011;.319,-2.4085,8.1796;1.2702,-2.9237,8.4325;.6019,-1.4019,7.8255;-.2986,-3.1825,7.0149;.3462,-3.4429,6.0091;-1.211,-3.7754,7.2703;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600023839835</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">0.000857056508 0.000197359151 0.024323686199 0.008694722820</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="126">-0.007286541 -0.000158238 0.000093856 0.000177040 0.000324546 0.000523116 0.000700343 0.001091035 0.001460816 0.001733544 0.002030747 0.002858128 0.003103320 0.003417248 0.003729488 0.004176642 0.005864880 0.006097433 0.006690520 0.007943890 0.008713396 0.009784868 0.012926949 0.014035252 0.018242023 0.020358193 0.021699671 0.023726560 0.027646960 0.030335694 0.032858870 0.033007701 0.034072855 0.036020791 0.038532730 0.043192188 0.046006875 0.049742513 0.050727430 0.050955644 0.052217859 0.052871412 0.053986640 0.057012220 0.059205526 0.062217886 0.064609045 0.068279986 0.070781592 0.073489547 0.077054504 0.077957919 0.078326316 0.082223102 0.084077400 0.084904780 0.086091155 0.092377997 0.098789156 0.100302581 0.110990909 0.113296991 0.113664456 0.114865292 0.117550132 0.129995241 0.135007720 0.137236639 0.137964991 0.140279094 0.142241997 0.151064069 0.157637538 0.170466169 0.172284738 0.173607473 0.186984960 0.188813688 0.197975164 0.205629009 0.208032028 0.214258374 0.230916023 0.245371223 0.249685863 0.295399216 0.300721121 0.355079865 0.374762027 0.419862748 0.426035178 0.467574709 0.541515824 0.545700783 0.592533473 0.596034242 0.621107372 0.644164432 0.746757261 0.751765595 0.757658744 0.767007526 0.771029573 0.775694591 0.782183721 0.784644184 0.789869588 0.800540365 0.810433771 0.811068268 0.817246323 0.835423365 0.836573211 0.844162930 0.868590630 0.871703205 0.899213527 0.904023950 0.906752764 0.908807988 0.911833246 0.920479174 0.924150161 0.972446041 1.520119836 1.608187433</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.271252" y3="-0.97287791" z3="10.06457022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.17731629" y3="-0.69680531" z3="9.49293231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.45816338" y3="-0.30187139" z3="9.74333059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.47515826" y3="-0.79211794" z3="11.13632425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.88668376" y3="-2.42721641" z3="9.80204275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.70173667" y3="-3.10060989" z3="10.12976642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.9950054" y3="-2.68793919" z3="10.40302711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.58546985" y3="-2.71456383" z3="8.33580595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.48383232" y3="-2.52515824" z3="7.712818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.33284521" y3="-3.78364491" z3="8.19585088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.05542533" y3="-2.07879374" z3="6.62245611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.37700779" y3="-1.22044584" z3="4.96530819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.11419507" y3="-0.70954347" z3="4.30220173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.23648824" y3="-2.23138656" z3="4.53723108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.03278434" y3="-0.49097323" z3="4.85763362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.31453025" y3="-0.52149135" z3="3.80457419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.70849416" y3="-1.0649729" z3="5.43929912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.0597757" y3="0.97112167" z3="5.30617197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.39378408" y3="1.03427629" z3="6.35855441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.82242825" y3="1.51316779" z3="4.71341465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.28241681" y3="1.69867509" z3="5.17333955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.13815586" y3="2.77154682" z3="5.40609084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.61977661" y3="1.65560715" z3="4.11893979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.38246807" y3="1.14012756" z3="6.07656654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.06133124" y3="1.14749632" z3="7.13453201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.62823819" y3="0.09637961" z3="5.81804082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.31060729" y3="1.73560285" z3="5.99906791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.66488071" y3="-2.86312801" z3="5.89746192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.87519585" y3="-1.36040033" z3="6.37705245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.63062086" y3="-0.57991535" z3="7.10582474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52668636" y3="-1.89521582" z3="7.94093644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.01800009" y3="-1.39560013" z3="10.4991466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.97829435" y3="-1.73799601" z3="10.83871198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.68132315" y3="-1.3581644" z3="11.38264079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.09798749" y3="-0.36153191" z3="10.12499536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.58391463" y3="-2.30337846" z3="9.41019409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.74033109" y3="-3.3188543" z3="9.82449891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.57920574" y3="-1.94590716" z3="9.09707045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.31175985" y3="-2.39871335" z3="8.17990102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.26195367" y3="-2.91389213" z3="8.43638757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.59641502" y3="-1.39413669" z3="7.8222351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.30493636" y3="-3.17675809" z3="7.0173506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.34108045" y3="-3.44150252" z3="6.01345817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.21742432" y3="-3.76910706" z3="7.27461563">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.2713,-.9729,10.0646;-6.1773,-.6968,9.4929;-4.4582,-.3019,9.7433;-5.4752,-.7921,11.1363;-4.8867,-2.4272,9.802;-5.7017,-3.1006,10.1298;-3.995,-2.6879,10.403;-4.5855,-2.7146,8.3358;-5.4838,-2.5252,7.7128;-4.3328,-3.7836,8.1959;-3.0554,-2.0788,6.6225;-1.377,-1.2204,4.9653;-2.1142,-.7095,4.3022;-1.2365,-2.2314,4.5372;-.0328,-.491,4.8576;.3145,-.5215,3.8046;.7085,-1.065,5.4393;-.0598,.9711,5.3062;-.3938,1.0343,6.3586;-.8224,1.5132,4.7134;1.2824,1.6987,5.1733;1.1382,2.7715,5.4061;1.6198,1.6556,4.1189;2.3825,1.1401,6.0766;2.0613,1.1475,7.1345;2.6282,.0964,5.818;3.3106,1.7356,5.9991;-3.6649,-2.8631,5.8975;-1.8752,-1.3604,6.3771;-1.6306,-.5799,7.1058;-3.5267,-1.8952,7.9409;-.018,-1.3956,10.4991;.9783,-1.738,10.8387;-.6813,-1.3582,11.3826;.098,-.3615,10.125;-.5839,-2.3034,9.4102;-.7403,-3.3189,9.8245;-1.5792,-1.9459,9.0971;.3118,-2.3987,8.1799;1.262,-2.9139,8.4364;.5964,-1.3941,7.8222;-.3049,-3.1768,7.0174;.3411,-3.4415,6.0135;-1.2174,-3.7691,7.2746;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600025996074</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">0.000820650093 0.000205315787 0.024881621882 0.008703128477</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="126">-0.007275884 -0.000123017 0.000093787 0.000190481 0.000324251 0.000534148 0.000702996 0.001094990 0.001463212 0.001782065 0.002033510 0.002858167 0.003104578 0.003428879 0.003730812 0.004192765 0.005872465 0.006097424 0.006710331 0.007944487 0.008734026 0.009808765 0.012939335 0.014035499 0.018246419 0.020374668 0.021701598 0.023726909 0.027647290 0.030335595 0.032861312 0.033009912 0.034074500 0.036022755 0.038532955 0.043192612 0.046006877 0.049743291 0.050728168 0.050955899 0.052220283 0.052878157 0.053997910 0.057013416 0.059254942 0.062218697 0.064616639 0.068280706 0.070782022 0.073489745 0.077055057 0.077969663 0.078326300 0.082228603 0.084077242 0.084905815 0.086091552 0.092378185 0.098789150 0.100304320 0.110991525 0.113297275 0.113671593 0.114865708 0.117550265 0.130003034 0.135009377 0.137239963 0.137967036 0.140280357 0.142242747 0.151064312 0.157690316 0.170522896 0.172287245 0.173608444 0.186988150 0.188814641 0.197975437 0.205629652 0.208033135 0.214335996 0.230919461 0.245491523 0.249695436 0.295438881 0.300729782 0.355104987 0.374764973 0.419867377 0.426035705 0.467579096 0.541523747 0.545701406 0.592534825 0.596036456 0.621108941 0.644167409 0.746758010 0.751768150 0.757659374 0.767078443 0.771029898 0.775701112 0.782185421 0.784645813 0.789870122 0.800540645 0.810439369 0.811068883 0.817246398 0.835428523 0.836577344 0.844162923 0.868596655 0.871704766 0.899228614 0.904046064 0.906831553 0.908815733 0.911833471 0.920541396 0.924202387 0.972447325 1.520126718 1.608205745</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.27345916" y3="-0.98963047" z3="10.07152098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.18139299" y3="-0.71150482" z3="9.50560993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.46295237" y3="-0.31396516" z3="9.75301229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.4749976" y3="-0.81699956" z3="11.14426143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.88640944" y3="-2.44029465" z3="9.7983105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.69877287" y3="-3.11785687" z3="10.12469388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.99236413" y3="-2.70307327" z3="10.39263686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.59081732" y3="-2.71690265" z3="8.33064153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.49227196" y3="-2.52568421" z3="7.71414354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.33709445" y3="-3.7835742" z3="8.18232632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.05955234" y3="-2.07727205" z3="6.61972918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.38104986" y3="-1.21602486" z3="4.96523671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.11672573" y3="-0.70115517" z3="4.30357434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.24493432" y3="-2.22672261" z3="4.53547961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.03416253" y3="-0.49134224" z3="4.85749176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.30985549" y3="-0.51841848" z3="3.80327207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.70631127" y3="-1.07112044" z3="5.43430487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.05337915" y3="0.96883795" z3="5.31284334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.38232303" y3="1.02844085" z3="6.36694127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.81629442" y3="1.51686997" z3="4.72597673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.29125088" y3="1.69149524" z3="5.17773981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.15268034" y3="2.76386629" z3="5.41632242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.62369776" y3="1.65210192" z3="4.12179497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.39282132" y3="1.12398747" z3="6.07334263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.07636761" y3="1.12745061" z3="7.13254285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.63304254" y3="0.0805302" z3="5.8086278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.32305994" y3="1.71605835" z3="5.99487372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.66494457" y3="-2.8641364" z3="5.89387727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.8794517" y3="-1.3574696" z3="6.37678085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.63899956" y3="-0.57504525" z3="7.10483852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53523855" y3="-1.89191554" z3="7.93628881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.01717405" y3="-1.37507207" z3="10.49481111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.97997481" y3="-1.71524097" z3="10.83382409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.67889889" y3="-1.33434576" z3="11.37929645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.09740978" y3="-0.34257675" z3="10.1160713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.58430045" y3="-2.28784534" z3="9.41089478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.7385632" y3="-3.30195765" z3="9.82948656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.58072274" y3="-1.93282294" z3="9.09883809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.308704" y3="-2.38685929" z3="8.17882349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.25950715" y3="-2.90122225" z3="8.43483514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.59244102" y3="-1.38316006" z3="7.8174606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.3107018" y3="-3.1688952" z3="7.0201973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.33381432" y3="-3.43842989" z3="6.01623999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.22135081" y3="-3.76171488" z3="7.28255716">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.2735,-.9896,10.0715;-6.1814,-.7115,9.5056;-4.463,-.314,9.753;-5.475,-.817,11.1443;-4.8864,-2.4403,9.7983;-5.6988,-3.1179,10.1247;-3.9924,-2.7031,10.3926;-4.5908,-2.7169,8.3306;-5.4923,-2.5257,7.7141;-4.3371,-3.7836,8.1823;-3.0596,-2.0773,6.6197;-1.381,-1.216,4.9652;-2.1167,-.7012,4.3036;-1.2449,-2.2267,4.5355;-.0342,-.4913,4.8575;.3099,-.5184,3.8033;.7063,-1.0711,5.4343;-.0534,.9688,5.3128;-.3823,1.0284,6.3669;-.8163,1.5169,4.726;1.2913,1.6915,5.1777;1.1527,2.7639,5.4163;1.6237,1.6521,4.1218;2.3928,1.124,6.0733;2.0764,1.1275,7.1325;2.633,.0805,5.8086;3.3231,1.7161,5.9949;-3.6649,-2.8641,5.8939;-1.8795,-1.3575,6.3768;-1.639,-.575,7.1048;-3.5352,-1.8919,7.9363;-.0172,-1.3751,10.4948;.98,-1.7152,10.8338;-.6789,-1.3343,11.3793;.0974,-.3426,10.1161;-.5843,-2.2878,9.4109;-.7386,-3.302,9.8295;-1.5807,-1.9328,9.0988;.3087,-2.3869,8.1788;1.2595,-2.9012,8.4348;.5924,-1.3832,7.8175;-.3107,-3.1689,7.0202;.3338,-3.4384,6.0162;-1.2214,-3.7617,7.2826;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600028853846</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">0.000667868788 0.000145460306 0.023074529820 0.008685316405</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="126">-0.007270900 -0.000069351 0.000094251 0.000200359 0.000323309 0.000540494 0.000704309 0.001097712 0.001462654 0.001805353 0.002036231 0.002858535 0.003106763 0.003431160 0.003728123 0.004208482 0.005877418 0.006098006 0.006719605 0.007945148 0.008746305 0.009819296 0.012949125 0.014035784 0.018249192 0.020378064 0.021701489 0.023727205 0.027647763 0.030335951 0.032861616 0.033010479 0.034075609 0.036023374 0.038533018 0.043192734 0.046006944 0.049744022 0.050731080 0.050955883 0.052224155 0.052890013 0.054017713 0.057013170 0.059267845 0.062220143 0.064617201 0.068281294 0.070783028 0.073490194 0.077055855 0.077988200 0.078326458 0.082229565 0.084078333 0.084906395 0.086091875 0.092378449 0.098789157 0.100306337 0.110991591 0.113297461 0.113680829 0.114865933 0.117550336 0.130006485 0.135010486 0.137240988 0.137968710 0.140280400 0.142242944 0.151066535 0.157719411 0.170551403 0.172289099 0.173609295 0.186988358 0.188814659 0.197977257 0.205632634 0.208032977 0.214368468 0.230919758 0.245558153 0.249720750 0.295455351 0.300732205 0.355114765 0.374765462 0.419867610 0.426038682 0.467586266 0.541537654 0.545702353 0.592538085 0.596036571 0.621110081 0.644168449 0.746758048 0.751770389 0.757659476 0.767118568 0.771030573 0.775704954 0.782185854 0.784645830 0.789871594 0.800542273 0.810448116 0.811070399 0.817246878 0.835428630 0.836581369 0.844162957 0.868598354 0.871705022 0.899241075 0.904046753 0.906863654 0.908818220 0.911837661 0.920617998 0.924239329 0.972448793 1.520127387 1.608234677</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.26443692" y3="-1.0043102" z3="10.08274119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.17570135" y3="-0.72040379" z3="9.52340105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.45438916" y3="-0.32864768" z3="9.76337654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.45816473" y3="-0.83915368" z3="11.15859307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.88245508" y3="-2.45472944" z3="9.79639683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.69481759" y3="-3.13250164" z3="10.12175547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.98576762" y3="-2.72385786" z3="10.38594115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.59387886" y3="-2.72115519" z3="8.32404388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.49784682" y3="-2.52269225" z3="7.71219759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.34300444" y3="-3.78740872" z3="8.16582653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.06346125" y3="-2.07657395" z3="6.6143436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.38384124" y3="-1.21244451" z3="4.96227226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.11745024" y3="-0.69402018" z3="4.30092608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.25092845" y3="-2.22299654" z3="4.53110469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.03438465" y3="-0.4921959" z3="4.85632728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.30869919" y3="-0.5166267" z3="3.80170862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.70436028" y3="-1.07676719" z3="5.43038967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.04774256" y3="0.96628926" z3="5.31698097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.37427808" y3="1.02327481" z3="6.3720142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.80986221" y3="1.51924036" z3="4.73369376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.29924149" y3="1.68455485" z3="5.18170693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.16490612" y3="2.75658878" z3="5.42408715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.62957561" y3="1.64751454" z3="4.12494951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.40055568" y3="1.11018383" z3="6.07329196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.08639893" y3="1.11177234" z3="7.13325192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.63630496" y3="0.06659839" z3="5.80510211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.33287292" y3="1.69893603" z3="5.9944462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.66845811" y3="-2.8616477" z3="5.88672157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.883714" y3="-1.35515157" z3="6.37322064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.64661677" y3="-0.57173588" z3="7.10132042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53826193" y3="-1.89603404" z3="7.93157005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.02329976" y3="-1.35461712" z3="10.49086344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.97427839" y3="-1.69322388" z3="10.83016432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.68446358" y3="-1.31127123" z3="11.37572688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.09052782" y3="-0.32340061" z3="10.10870894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.59059026" y3="-2.27124865" z3="9.41055116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.7447267" y3="-3.28360221" z3="9.83294161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.58722033" y3="-1.91785475" z3="9.09738567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.30219042" y3="-2.37512405" z3="8.17874214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.25290438" y3="-2.88872708" z3="8.43665812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.58620634" y3="-1.37302551" z3="7.81357374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.31754238" y3="-3.16169701" z3="7.02322634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.32742207" y3="-3.43653421" z3="6.02094854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.22750131" y3="-3.75418496" z3="7.28917901">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.2644,-1.0043,10.0827;-6.1757,-.7204,9.5234;-4.4544,-.3286,9.7634;-5.4582,-.8392,11.1586;-4.8825,-2.4547,9.7964;-5.6948,-3.1325,10.1218;-3.9858,-2.7239,10.3859;-4.5939,-2.7212,8.324;-5.4978,-2.5227,7.7122;-4.343,-3.7874,8.1658;-3.0635,-2.0766,6.6143;-1.3838,-1.2124,4.9623;-2.1175,-.694,4.3009;-1.2509,-2.223,4.5311;-.0344,-.4922,4.8563;.3087,-.5166,3.8017;.7044,-1.0768,5.4304;-.0477,.9663,5.317;-.3743,1.0233,6.372;-.8099,1.5192,4.7337;1.2992,1.6846,5.1817;1.1649,2.7566,5.4241;1.6296,1.6475,4.1249;2.4006,1.1102,6.0733;2.0864,1.1118,7.1333;2.6363,.0666,5.8051;3.3329,1.6989,5.9944;-3.6685,-2.8616,5.8867;-1.8837,-1.3552,6.3732;-1.6466,-.5717,7.1013;-3.5383,-1.896,7.9316;-.0233,-1.3546,10.4909;.9743,-1.6932,10.8302;-.6845,-1.3113,11.3757;.0905,-.3234,10.1087;-.5906,-2.2712,9.4106;-.7447,-3.2836,9.8329;-1.5872,-1.9179,9.0974;.3022,-2.3751,8.1787;1.2529,-2.8887,8.4367;.5862,-1.373,7.8136;-.3175,-3.1617,7.0232;.3274,-3.4365,6.0209;-1.2275,-3.7542,7.2892;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600029956713</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">0.000797266293 0.000140622859 0.025077004031 0.008758818510</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="126">-0.007269800 -0.000066158 0.000096169 0.000227362 0.000323798 0.000541574 0.000704694 0.001100281 0.001464152 0.001817041 0.002030332 0.002858748 0.003108764 0.003432454 0.003726131 0.004212216 0.005884002 0.006097742 0.006725550 0.007945287 0.008747523 0.009824408 0.012950788 0.014036136 0.018250764 0.020379359 0.021701659 0.023727521 0.027647902 0.030336119 0.032861684 0.033010514 0.034076127 0.036023636 0.038533039 0.043192773 0.046007142 0.049744266 0.050733158 0.050956038 0.052226316 0.052896755 0.054033621 0.057013162 0.059282772 0.062221554 0.064620567 0.068281613 0.070783231 0.073490621 0.077056571 0.078002436 0.078326478 0.082230180 0.084080500 0.084907469 0.086092007 0.092378594 0.098789197 0.100307542 0.110991659 0.113297698 0.113691461 0.114866053 0.117550442 0.130007790 0.135011272 0.137241595 0.137968656 0.140280456 0.142242999 0.151067228 0.157734379 0.170569757 0.172290352 0.173610352 0.186988438 0.188814990 0.197980971 0.205633833 0.208033423 0.214403324 0.230919949 0.245623981 0.249736310 0.295474504 0.300736605 0.355132058 0.374765453 0.419869642 0.426042183 0.467586371 0.541540398 0.545702533 0.592538315 0.596036694 0.621110146 0.644168421 0.746758320 0.751770931 0.757659464 0.767134028 0.771030695 0.775706448 0.782186112 0.784646108 0.789873298 0.800542782 0.810449192 0.811071399 0.817247539 0.835428771 0.836581443 0.844162954 0.868599253 0.871705026 0.899248707 0.904048865 0.906873116 0.908819709 0.911838663 0.920697533 0.924278528 0.972449347 1.520128973 1.608242752</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.26686293" y3="-1.01815007" z3="10.08660631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.17917431" y3="-0.73468803" z3="9.53099312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.45933294" y3="-0.33866558" z3="9.76905082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.46007023" y3="-0.85743018" z3="11.16275791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.88089265" y3="-2.46537981" z3="9.79511492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.69020683" y3="-3.14705274" z3="10.12030489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.98243531" y3="-2.7334138" z3="10.38049796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.59500134" y3="-2.72651063" z3="8.32227153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.50019479" y3="-2.52787515" z3="7.71359312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.34256688" y3="-3.79166145" z3="8.16091801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.06692314" y3="-2.07715159" z3="6.61233608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.39034104" y3="-1.20669404" z3="4.96055983">
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                        </atom>
                        <atom elementType="H" id="a13" x3="-2.12275587" y3="-0.68183327" z3="4.30296629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.26393845" y3="-2.21608778" z3="4.52508174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.03755727" y3="-0.49247539" z3="4.85464986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.30191547" y3="-0.51239717" z3="3.7987746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.69990239" y3="-1.08426182" z3="5.42294739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.0422928" y3="0.96345434" z3="5.32380264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.36601394" y3="1.01607381" z3="6.37984213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.80273617" y3="1.52387091" z3="4.74547129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.30810058" y3="1.67543636" z3="5.19018197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.17976986" y3="2.74694756" z3="5.43826158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.63658081" y3="1.64203382" z3="4.13287858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.40754317" y3="1.09079825" z3="6.07718279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.09467191" y3="1.08812244" z3="7.137371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.63770013" y3="0.047466" z3="5.80308447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.34261513" y3="1.67541241" z3="6.00048947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.67018364" y3="-2.86309821" z3="5.88427417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.88820123" y3="-1.35324805" z3="6.37179557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.65463598" y3="-0.56854275" z3="7.09971246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54159001" y3="-1.89842768" z3="7.92968448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.02178757" y3="-1.33253688" z3="10.48324037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.97687119" y3="-1.66834591" z3="10.82199446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.68101954" y3="-1.28619423" z3="11.36929453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.09003604" y3="-0.30279335" z3="10.09627613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.59033654" y3="-2.25464298" z3="9.40801462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.74222237" y3="-3.26554133" z3="9.83505051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.5881652" y3="-1.90408601" z3="9.09564072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.29971649" y3="-2.36241511" z3="8.17457931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.25094177" y3="-2.8749826" z3="8.43229156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.5829431" y3="-1.36140341" z3="7.80554177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.32218108" y3="-3.15316712" z3="7.02277941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.32165711" y3="-3.43183367" z3="6.0204291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.22970691" y3="-3.74724077" z3="7.29378339">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.2669,-1.0182,10.0866;-6.1792,-.7347,9.531;-4.4593,-.3387,9.7691;-5.4601,-.8574,11.1628;-4.8809,-2.4654,9.7951;-5.6902,-3.1471,10.1203;-3.9824,-2.7334,10.3805;-4.595,-2.7265,8.3223;-5.5002,-2.5279,7.7136;-4.3426,-3.7917,8.1609;-3.0669,-2.0772,6.6123;-1.3903,-1.2067,4.9606;-2.1228,-.6818,4.303;-1.2639,-2.2161,4.5251;-.0376,-.4925,4.8546;.3019,-.5124,3.7988;.6999,-1.0843,5.4229;-.0423,.9635,5.3238;-.366,1.0161,6.3798;-.8027,1.5239,4.7455;1.3081,1.6754,5.1902;1.1798,2.7469,5.4383;1.6366,1.642,4.1329;2.4075,1.0908,6.0772;2.0947,1.0881,7.1374;2.6377,.0475,5.8031;3.3426,1.6754,6.0005;-3.6702,-2.8631,5.8843;-1.8882,-1.3532,6.3718;-1.6546,-.5685,7.0997;-3.5416,-1.8984,7.9297;-.0218,-1.3325,10.4832;.9769,-1.6683,10.822;-.681,-1.2862,11.3693;.09,-.3028,10.0963;-.5903,-2.2546,9.408;-.7422,-3.2655,9.8351;-1.5882,-1.9041,9.0956;.2997,-2.3624,8.1746;1.2509,-2.875,8.4323;.5829,-1.3614,7.8055;-.3222,-3.1532,7.0228;.3217,-3.4318,6.0204;-1.2297,-3.7472,7.2938;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600031445769</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">0.000887412330 0.000132281318 0.024263537948 0.008709645259</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="126">-0.007269654 -0.000070451 0.000095898 0.000261417 0.000325226 0.000544008 0.000704580 0.001103426 0.001466570 0.001821301 0.002025319 0.002859062 0.003110849 0.003432514 0.003727085 0.004214981 0.005883292 0.006097910 0.006725729 0.007945910 0.008747310 0.009823601 0.012951378 0.014036069 0.018251181 0.020378936 0.021702004 0.023727734 0.027647942 0.030336019 0.032862204 0.033010547 0.034076012 0.036023631 0.038533050 0.043192812 0.046007318 0.049744402 0.050734704 0.050956134 0.052227291 0.052899673 0.054040700 0.057013693 0.059288486 0.062224968 0.064624048 0.068281842 0.070783656 0.073490578 0.077057338 0.078014506 0.078326504 0.082230772 0.084080987 0.084910885 0.086091991 0.092378766 0.098789182 0.100308228 0.110991723 0.113297806 0.113696204 0.114866124 0.117550519 0.130008067 0.135012077 0.137242336 0.137968768 0.140280605 0.142243209 0.151068744 0.157741342 0.170575306 0.172291296 0.173610685 0.186988468 0.188815693 0.197984495 0.205635709 0.208033213 0.214433789 0.230919608 0.245660345 0.249753523 0.295491831 0.300741261 0.355149041 0.374765630 0.419875392 0.426043481 0.467587157 0.541541081 0.545702705 0.592538739 0.596037468 0.621110901 0.644168312 0.746758545 0.751770987 0.757659940 0.767133910 0.771030769 0.775706714 0.782186396 0.784646702 0.789876376 0.800543375 0.810450383 0.811071368 0.817247675 0.835430028 0.836583309 0.844163958 0.868599289 0.871705403 0.899249853 0.904049963 0.906874240 0.908823963 0.911842281 0.920783771 0.924292516 0.972449514 1.520133923 1.608245601</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.25823867" y3="-1.03253177" z3="10.09778452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.17454325" y3="-0.74347208" z3="9.54938894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.45149347" y3="-0.35233125" z3="9.77944116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.44312356" y3="-0.87940482" z3="11.17692089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.87700293" y3="-2.47939041" z3="9.79245085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.68634394" y3="-3.16144162" z3="10.11650737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.97544053" y3="-2.75410882" z3="10.37164661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.59986657" y3="-2.72930223" z3="8.3153484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.5092003" y3="-2.52457789" z3="7.71324204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.34957599" y3="-3.79320126" z3="8.14256912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.0713868" y3="-2.0762638" z3="6.60719304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.39418475" y3="-1.20300765" z3="4.95783787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.12448221" y3="-0.67302378" z3="4.3018114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.27294308" y3="-2.21175462" z3="4.51951127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.03831527" y3="-0.49436909" z3="4.85329427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.30022364" y3="-0.51202721" z3="3.79703873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.69686288" y3="-1.09139492" z3="5.4189844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.03699811" y3="0.95990936" z3="5.32709291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.35992428" y3="1.01041965" z3="6.38358782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.7955989" y3="1.52517902" z3="4.75100676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.31622522" y3="1.66696012" z3="5.19470412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.19196492" y3="2.73845398" z3="5.44454293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.64472459" y3="1.63416517" z3="4.13722934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.41336954" y3="1.07656275" z3="6.08089897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.10131089" y3="1.07558215" z3="7.14145257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.6378449" y3="0.03215609" z3="5.80669054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.35150988" y3="1.65624369" z3="6.0034297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.672936" y3="-2.86228263" z3="5.87785411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.8927071" y3="-1.35133083" z3="6.3688166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.66233981" y3="-0.56546567" z3="7.09644835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54765605" y3="-1.89868271" z3="7.9238885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.02623517" y3="-1.31163886" z3="10.47826559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.97366262" y3="-1.64408238" z3="10.81689591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.68450871" y3="-1.26303353" z3="11.36500828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.08287341" y3="-0.28333649" z3="10.08705057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.59399279" y3="-2.23917447" z3="9.40757768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.74327218" y3="-3.24851226" z3="9.83885856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.5930008" y3="-1.89193191" z3="9.09512276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.29505346" y3="-2.35020596" z3="8.17358187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.2470524" y3="-2.86119782" z3="8.43211279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.57714393" y3="-1.35019573" z3="7.80109091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.32700177" y3="-3.14542171" z3="7.02488798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.31721467" y3="-3.42811705" z3="6.02382112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.2330857" y3="-3.74003145" z3="7.29948475">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.2582,-1.0325,10.0978;-6.1745,-.7435,9.5494;-4.4515,-.3523,9.7794;-5.4431,-.8794,11.1769;-4.877,-2.4794,9.7925;-5.6863,-3.1614,10.1165;-3.9754,-2.7541,10.3716;-4.5999,-2.7293,8.3153;-5.5092,-2.5246,7.7132;-4.3496,-3.7932,8.1426;-3.0714,-2.0763,6.6072;-1.3942,-1.203,4.9578;-2.1245,-.673,4.3018;-1.2729,-2.2118,4.5195;-.0383,-.4944,4.8533;.3002,-.512,3.797;.6969,-1.0914,5.419;-.037,.9599,5.3271;-.3599,1.0104,6.3836;-.7956,1.5252,4.751;1.3162,1.667,5.1947;1.192,2.7385,5.4445;1.6447,1.6342,4.1372;2.4134,1.0766,6.0809;2.1013,1.0756,7.1415;2.6378,.0322,5.8067;3.3515,1.6562,6.0034;-3.6729,-2.8623,5.8779;-1.8927,-1.3513,6.3688;-1.6623,-.5655,7.0964;-3.5477,-1.8987,7.9239;-.0262,-1.3116,10.4783;.9737,-1.6441,10.8169;-.6845,-1.263,11.365;.0829,-.2833,10.0871;-.594,-2.2392,9.4076;-.7433,-3.2485,9.8389;-1.593,-1.8919,9.0951;.2951,-2.3502,8.1736;1.2471,-2.8612,8.4321;.5771,-1.3502,7.8011;-.327,-3.1454,7.0249;.3172,-3.4281,6.0238;-1.2331,-3.74,7.2995;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600032992836</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">0.000694344534 0.000127579021 0.025084731350 0.008712295096</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="126">-0.007269515 -0.000124014 0.000097670 0.000318607 0.000348827 0.000544646 0.000704623 0.001108543 0.001470938 0.001821502 0.002020624 0.002860339 0.003112266 0.003434135 0.003726785 0.004213962 0.005883806 0.006096764 0.006726342 0.007946601 0.008750989 0.009824329 0.012955885 0.014036071 0.018251418 0.020379074 0.021702179 0.023727940 0.027647957 0.030336184 0.032863096 0.033010820 0.034076011 0.036023746 0.038533045 0.043192887 0.046007499 0.049744509 0.050735558 0.050956233 0.052227684 0.052901183 0.054048189 0.057014298 0.059295768 0.062227215 0.064634902 0.068282225 0.070783745 0.073490661 0.077057892 0.078024988 0.078326461 0.082231563 0.084081812 0.084913031 0.086092249 0.092379243 0.098789279 0.100308281 0.110991768 0.113297945 0.113700580 0.114866271 0.117550596 0.130008454 0.135015737 0.137242895 0.137968556 0.140280955 0.142244100 0.151069652 0.157746808 0.170583253 0.172292519 0.173610779 0.186988488 0.188816032 0.197989419 0.205636753 0.208034149 0.214463718 0.230919507 0.245719507 0.249766873 0.295511315 0.300745852 0.355181894 0.374766103 0.419893099 0.426043666 0.467588747 0.541541207 0.545702791 0.592540290 0.596037912 0.621113234 0.644168466 0.746758596 0.751771046 0.757660323 0.767137080 0.771031161 0.775707972 0.782186681 0.784647828 0.789880493 0.800543469 0.810450929 0.811071397 0.817247820 0.835430748 0.836585034 0.844164150 0.868599669 0.871706224 0.899252885 0.904050210 0.906875009 0.908825812 0.911844287 0.920844452 0.924309604 0.972450286 1.520134827 1.608248194</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.25998123" y3="-1.04370137" z3="10.09864833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.17611518" y3="-0.75598436" z3="9.55126143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.45471346" y3="-0.36144033" z3="9.78123755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.4457494" y3="-0.89213377" z3="11.17735421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.8761806" y3="-2.48839831" z3="9.79244069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.68355391" y3="-3.17262169" z3="10.11683897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.97420412" y3="-2.76145472" z3="10.37003331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.59895698" y3="-2.73690963" z3="8.31563278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.50748399" y3="-2.53239217" z3="7.71379338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.34774012" y3="-3.80042251" z3="8.1431288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.07456718" y3="-2.07790241" z3="6.60607137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.40241347" y3="-1.19622871" z3="4.95583392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.13209754" y3="-0.65796528" z3="4.3057747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.28939954" y3="-2.20292633" z3="4.51088772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.0429093" y3="-0.4944316" z3="4.85082148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.2918965" y3="-0.50781105" z3="3.79331492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.69066019" y3="-1.09900904" z3="5.41070077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.03256506" y3="0.95731686" z3="5.3327927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.35457353" y3="1.00403098" z3="6.38964754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.78795056" y3="1.53044215" z3="4.76020142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.32476448" y3="1.65694072" z3="5.20424555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.20676381" y3="2.72824732" z3="5.45835525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.65372278" y3="1.62636765" z3="4.14701554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.41749931" y3="1.05639482" z3="6.08890148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.10424699" y3="1.05244723" z3="7.14896104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.63619414" y3="0.01175237" z3="5.81040423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.35891931" y3="1.63115895" z3="6.01501692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.67688006" y3="-2.86165924" z3="5.87551173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.89672547" y3="-1.3507211" z3="6.36763437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.66918705" y3="-0.56427892" z3="7.09563575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54736309" y3="-1.9060946" z3="7.92443003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.02369106" y3="-1.29049604" z3="10.46992536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.97785616" y3="-1.61914075" z3="10.80719549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.67958294" y3="-1.24035654" z3="11.35831635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.0818985" y3="-0.26322668" z3="10.07456887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.59217373" y3="-2.22346141" z3="9.40402794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.73809066" y3="-3.23164013" z3="9.83949602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.59280411" y3="-1.87997975" z3="9.0928637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.29379072" y3="-2.33705386" z3="8.16811937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.24656608" y3="-2.84667888" z3="8.42585236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.57461931" y3="-1.33785341" z3="7.79234243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.33020138" y3="-3.1360863" z3="7.02276343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.31330546" y3="-3.42201973" z3="6.02183747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.2332108" y3="-3.73323108" z3="7.30253616">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.26,-1.0437,10.0986;-6.1761,-.756,9.5513;-4.4547,-.3614,9.7812;-5.4457,-.8921,11.1774;-4.8762,-2.4884,9.7924;-5.6836,-3.1726,10.1168;-3.9742,-2.7615,10.37;-4.599,-2.7369,8.3156;-5.5075,-2.5324,7.7138;-4.3477,-3.8004,8.1431;-3.0746,-2.0779,6.6061;-1.4024,-1.1962,4.9558;-2.1321,-.658,4.3058;-1.2894,-2.2029,4.5109;-.0429,-.4944,4.8508;.2919,-.5078,3.7933;.6907,-1.099,5.4107;-.0326,.9573,5.3328;-.3546,1.004,6.3896;-.788,1.5304,4.7602;1.3248,1.6569,5.2042;1.2068,2.7282,5.4584;1.6537,1.6264,4.147;2.4175,1.0564,6.0889;2.1042,1.0524,7.149;2.6362,.0118,5.8104;3.3589,1.6312,6.015;-3.6769,-2.8617,5.8755;-1.8967,-1.3507,6.3676;-1.6692,-.5643,7.0956;-3.5474,-1.9061,7.9244;-.0237,-1.2905,10.4699;.9779,-1.6191,10.8072;-.6796,-1.2404,11.3583;.0819,-.2632,10.0746;-.5922,-2.2235,9.404;-.7381,-3.2316,9.8395;-1.5928,-1.88,9.0929;.2938,-2.3371,8.1681;1.2466,-2.8467,8.4259;.5746,-1.3379,7.7923;-.3302,-3.1361,7.0228;.3133,-3.422,6.0218;-1.2332,-3.7332,7.3025;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600035394599</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">0.000659033047 0.000134597953 0.025443423903 0.008740698474</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="126">-0.007269009 -0.000043117 0.000098237 0.000320733 0.000394947 0.000545074 0.000709938 0.001109807 0.001473736 0.001822188 0.002015645 0.002866322 0.003112751 0.003434388 0.003726009 0.004215969 0.005885347 0.006098967 0.006726810 0.007946632 0.008754673 0.009827162 0.012964928 0.014036041 0.018251507 0.020378675 0.021702510 0.023728263 0.027647959 0.030337070 0.032864459 0.033010827 0.034076187 0.036023801 0.038533047 0.043192982 0.046007458 0.049744506 0.050735984 0.050956696 0.052228193 0.052902465 0.054050350 0.057016381 0.059298929 0.062229428 0.064648193 0.068282527 0.070784088 0.073490689 0.077058600 0.078031663 0.078326340 0.082231599 0.084081667 0.084913610 0.086092642 0.092379710 0.098789472 0.100308394 0.110991778 0.113297973 0.113701803 0.114866431 0.117550690 0.130008443 0.135023092 0.137243098 0.137969255 0.140281429 0.142245618 0.151072679 0.157750578 0.170585941 0.172294448 0.173612956 0.186988553 0.188816577 0.197991010 0.205638457 0.208033660 0.214484087 0.230920229 0.245761318 0.249792648 0.295541120 0.300753458 0.355210496 0.374768752 0.419931215 0.426045465 0.467593863 0.541541362 0.545703082 0.592540456 0.596038880 0.621113759 0.644168476 0.746759513 0.751774195 0.757661636 0.767163329 0.771032285 0.775710760 0.782187458 0.784648355 0.789881466 0.800543587 0.810451002 0.811071489 0.817247817 0.835432112 0.836585147 0.844166831 0.868600342 0.871707795 0.899253649 0.904051628 0.906875904 0.908831115 0.911849506 0.920913418 0.924313383 0.972463282 1.520138407 1.608267078</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.25310144" y3="-1.05620915" z3="10.10766284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.17169093" y3="-0.76282798" z3="9.56583511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.44771156" y3="-0.37347239" z3="9.79132947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.43340838" y3="-0.91129047" z3="11.1886549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.87314229" y3="-2.50058208" z3="9.78971753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.68080418" y3="-3.1852523" z3="10.11259692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.96869665" y3="-2.77949703" z3="10.36206703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.60318475" y3="-2.73962433" z3="8.30964299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.51535593" y3="-2.5302343" z3="7.71350841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.35362701" y3="-3.80216723" z3="8.12781286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.07857227" y3="-2.07792757" z3="6.601495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.40699658" y3="-1.19324531" z3="4.95267794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.13551832" y3="-0.65147271" z3="4.30437568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.29762326" y3="-2.19922206" z3="4.50571878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.04543465" y3="-0.49545835" z3="4.84782502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.28782807" y3="-0.50627808" z3="3.78980595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.68683172" y3="-1.10423511" z3="5.40452505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.02953451" y3="0.95444399" z3="5.33444263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.35428506" y3="0.99928584" z3="6.39056416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.78043127" y3="1.53318124" z3="4.76167814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.33185997" y3="1.64739935" z3="5.21200059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.21838757" y3="2.71883928" z3="5.46714978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.6649021" y3="1.61666848" z3="4.15594859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.41786597" y3="1.03983961" z3="6.10020541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.10130246" y3="1.03839359" z3="7.15935907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.63027852" y3="-0.00626971" z3="5.82286634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.36346493" y3="1.60812052" z3="6.02896599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.67914378" y3="-2.86278264" z3="5.87025689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.90106651" y3="-1.3494205" z3="6.36443928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.67602349" y3="-0.56211305" z3="7.09221998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55263555" y3="-1.90616026" z3="7.91923593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.02199227" y3="-1.26878538" z3="10.46219705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.98071045" y3="-1.5952676" z3="10.79835779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.67571925" y3="-1.21491312" z3="11.35194158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.08190988" y3="-0.24340524" z3="10.06194279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.59223086" y3="-2.20694482" z3="9.40199896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.73633792" y3="-3.21311283" z3="9.84232814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.59394918" y3="-1.86568185" z3="9.09170198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.29123107" y3="-2.32550271" z3="8.16473264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.24464616" y3="-2.83404814" z3="8.42271378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.57133677" y3="-1.32780263" z3="7.78465714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.33462533" y3="-3.12926278" z3="7.02365601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.30781107" y3="-3.41970696" z3="6.02312603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.2358853" y3="-3.72660791" z3="7.30843469">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.2531,-1.0562,10.1077;-6.1717,-.7628,9.5658;-4.4477,-.3735,9.7913;-5.4334,-.9113,11.1887;-4.8731,-2.5006,9.7897;-5.6808,-3.1853,10.1126;-3.9687,-2.7795,10.3621;-4.6032,-2.7396,8.3096;-5.5154,-2.5302,7.7135;-4.3536,-3.8022,8.1278;-3.0786,-2.0779,6.6015;-1.407,-1.1932,4.9527;-2.1355,-.6515,4.3044;-1.2976,-2.1992,4.5057;-.0454,-.4955,4.8478;.2878,-.5063,3.7898;.6868,-1.1042,5.4045;-.0295,.9544,5.3344;-.3543,.9993,6.3906;-.7804,1.5332,4.7617;1.3319,1.6474,5.212;1.2184,2.7188,5.4671;1.6649,1.6167,4.1559;2.4179,1.0398,6.1002;2.1013,1.0384,7.1594;2.6303,-.0063,5.8229;3.3635,1.6081,6.029;-3.6791,-2.8628,5.8703;-1.9011,-1.3494,6.3644;-1.676,-.5621,7.0922;-3.5526,-1.9062,7.9192;-.022,-1.2688,10.4622;.9807,-1.5953,10.7984;-.6757,-1.2149,11.3519;.0819,-.2434,10.0619;-.5922,-2.2069,9.402;-.7363,-3.2131,9.8423;-1.5939,-1.8657,9.0917;.2912,-2.3255,8.1647;1.2446,-2.834,8.4227;.5713,-1.3278,7.7847;-.3346,-3.1293,7.0237;.3078,-3.4197,6.0231;-1.2359,-3.7266,7.3084;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600037199149</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">0.000497949382 0.000113342399 0.031748878371 0.008753904976</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="126">-0.007270272 -0.000007000 0.000097688 0.000322171 0.000411917 0.000557758 0.000720456 0.001109674 0.001473245 0.001823335 0.002010531 0.002865736 0.003113033 0.003435193 0.003725734 0.004215415 0.005886166 0.006098639 0.006727692 0.007946767 0.008754483 0.009830344 0.012976696 0.014035998 0.018251756 0.020378809 0.021702648 0.023729233 0.027648116 0.030337952 0.032864556 0.033010827 0.034076452 0.036023703 0.038533091 0.043193188 0.046007434 0.049744495 0.050736274 0.050956640 0.052228057 0.052902752 0.054052440 0.057016652 0.059303987 0.062230989 0.064660675 0.068282721 0.070784202 0.073490955 0.077058768 0.078034932 0.078326321 0.082232115 0.084081818 0.084914282 0.086092776 0.092379785 0.098789682 0.100308556 0.110991771 0.113298126 0.113702347 0.114866478 0.117551040 0.130008912 0.135030524 0.137243739 0.137969172 0.140281482 0.142245586 0.151074077 0.157756233 0.170587669 0.172295908 0.173612676 0.186988558 0.188816496 0.197993272 0.205639060 0.208034963 0.214496611 0.230920145 0.245810368 0.249803433 0.295561264 0.300758267 0.355235220 0.374769071 0.419963566 0.426051588 0.467595364 0.541541712 0.545703135 0.592540892 0.596039010 0.621114061 0.644170860 0.746760270 0.751774425 0.757661770 0.767179427 0.771033316 0.775712824 0.782187371 0.784648334 0.789882998 0.800543625 0.810451066 0.811072299 0.817248067 0.835432166 0.836586090 0.844166829 0.868601007 0.871708824 0.899255158 0.904053068 0.906876188 0.908832184 0.911851954 0.920927490 0.924324201 0.972477149 1.520141523 1.608299943</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.25380569" y3="-1.06835824" z3="10.11076148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.17210437" y3="-0.77399941" z3="9.57031979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.44890251" y3="-0.38426004" z3="9.79620346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.43428047" y3="-0.92672116" z3="11.19172589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.87344373" y3="-2.51087512" z3="9.78907164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.68025156" y3="-3.19696555" z3="10.11095272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.96875005" y3="-2.79039474" z3="10.35986903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.60386094" y3="-2.74593037" z3="8.30864178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.51571224" y3="-2.53528407" z3="7.71366325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.35406947" y3="-3.80762812" z3="8.12438265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.0827887" y3="-2.0766401" z3="6.60017031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.41299672" y3="-1.18760151" z3="4.95200635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.14017947" y3="-0.64140279" z3="4.30580613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.30793672" y3="-2.19300154" z3="4.50256699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.04878978" y3="-0.49482111" z3="4.84722361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.28163185" y3="-0.50216619" z3="3.78826247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.68245957" y3="-1.10927219" z3="5.39909146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.02513041" y3="0.95293813" z3="5.34051642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.34957908" y3="0.99501668" z3="6.3969104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.77289804" y3="1.5383702" z3="4.77022133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.34020391" y3="1.63882697" z3="5.22139709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.23218615" y3="2.71058695" z3="5.47790103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.67475171" y3="1.60763492" z3="4.16582622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.42157133" y3="1.02433038" z3="6.11067568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.10445845" y3="1.02584109" z3="7.16966201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.62701605" y3="-0.02346432" z3="5.83410053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.37110249" y3="1.58609641" z3="6.03970596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.6844313" y3="-2.85814353" z3="5.86693593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.90622479" y3="-1.3464176" z3="6.36372396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.68214934" y3="-0.55979869" z3="7.09259305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55372846" y3="-1.9118417" z3="7.91988743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.01821838" y3="-1.24425115" z3="10.44821574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.9873384" y3="-1.56351872" z3="10.78277099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.6682964" y3="-1.18555932" z3="11.34034073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.07963201" y3="-0.22183844" z3="10.0385351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.58917242" y3="-2.19380126" z3="9.39850034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.72793857" y3="-3.19675616" z3="9.848027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.59329436" y3="-1.85887379" z3="9.08912605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.28997959" y3="-2.31917761" z3="8.1588039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.24345729" y3="-2.82784725" z3="8.41574286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.57027452" y3="-1.3235458" z3="7.77370456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.34102029" y3="-3.1264492" z3="7.02292013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.29753787" y3="-3.42206748" z3="6.0214254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.2420087" y3="-3.72158015" z3="7.313484">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.2538,-1.0684,10.1108;-6.1721,-.774,9.5703;-4.4489,-.3843,9.7962;-5.4343,-.9267,11.1917;-4.8734,-2.5109,9.7891;-5.6803,-3.197,10.111;-3.9688,-2.7904,10.3599;-4.6039,-2.7459,8.3086;-5.5157,-2.5353,7.7137;-4.3541,-3.8076,8.1244;-3.0828,-2.0766,6.6002;-1.413,-1.1876,4.952;-2.1402,-.6414,4.3058;-1.3079,-2.193,4.5026;-.0488,-.4948,4.8472;.2816,-.5022,3.7883;.6825,-1.1093,5.3991;-.0251,.9529,5.3405;-.3496,.995,6.3969;-.7729,1.5384,4.7702;1.3402,1.6388,5.2214;1.2322,2.7106,5.4779;1.6748,1.6076,4.1658;2.4216,1.0243,6.1107;2.1045,1.0258,7.1697;2.627,-.0235,5.8341;3.3711,1.5861,6.0397;-3.6844,-2.8581,5.8669;-1.9062,-1.3464,6.3637;-1.6821,-.5598,7.0926;-3.5537,-1.9118,7.9199;-.0182,-1.2443,10.4482;.9873,-1.5635,10.7828;-.6683,-1.1856,11.3403;.0796,-.2218,10.0385;-.5892,-2.1938,9.3985;-.7279,-3.1968,9.848;-1.5933,-1.8589,9.0891;.29,-2.3192,8.1588;1.2435,-2.8278,8.4157;.5703,-1.3235,7.7737;-.341,-3.1264,7.0229;.2975,-3.4221,6.0214;-1.242,-3.7216,7.3135;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600037223919</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">0.000452666183 0.000104505667 0.009450680536 0.002876487020</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="126">-0.007271467 0.000001770 0.000097371 0.000321808 0.000432854 0.000564334 0.000735854 0.001109853 0.001472962 0.001826154 0.002006566 0.002866121 0.003115031 0.003437490 0.003724071 0.004216057 0.005885713 0.006097750 0.006728601 0.007947900 0.008755046 0.009832162 0.012979991 0.014035939 0.018252102 0.020378423 0.021702673 0.023729335 0.027648231 0.030339450 0.032864794 0.033010778 0.034076776 0.036023666 0.038533100 0.043193273 0.046007425 0.049744474 0.050736454 0.050956661 0.052228016 0.052903013 0.054053112 0.057016761 0.059306691 0.062232321 0.064665086 0.068282932 0.070784558 0.073491436 0.077059590 0.078037889 0.078326203 0.082232573 0.084082041 0.084914338 0.086092667 0.092380119 0.098789971 0.100308606 0.110991779 0.113298127 0.113702571 0.114866576 0.117551080 0.130008944 0.135034060 0.137243869 0.137969279 0.140281594 0.142245595 0.151074959 0.157759375 0.170589397 0.172296158 0.173612565 0.186988932 0.188817260 0.197994635 0.205641596 0.208034145 0.214498394 0.230919832 0.245833892 0.249816774 0.295567121 0.300758844 0.355246647 0.374770261 0.419990543 0.426054987 0.467596203 0.541541701 0.545704408 0.592542185 0.596040287 0.621116423 0.644172731 0.746760631 0.751774431 0.757661792 0.767185271 0.771033605 0.775714992 0.782187233 0.784648486 0.789884492 0.800543695 0.810452005 0.811072567 0.817248051 0.835433336 0.836587406 0.844168336 0.868600981 0.871709092 0.899256461 0.904052881 0.906877777 0.908832363 0.911852767 0.920933687 0.924326065 0.972501298 1.520150706 1.608323894</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">45</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.2526859" y3="-1.06497107" z3="10.11173258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.17118867" y3="-0.76951971" z3="9.57161463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.44733842" y3="-0.38132015" z3="9.79737566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.43265774" y3="-0.92369372" z3="11.19305529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.87320306" y3="-2.50796953" z3="9.78900018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.68044152" y3="-3.193725" z3="10.11067722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.9683019" y3="-2.78852016" z3="10.35948143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.60453138" y3="-2.74256904" z3="8.30815438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.51698128" y3="-2.53120073" z3="7.71373648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.35537237" y3="-3.80448541" z3="8.12310966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.0814197" y3="-2.07660222" z3="6.60036116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.41030445" y3="-1.19003856" z3="4.95210926">
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                        </atom>
                        <atom elementType="H" id="a13" x3="-2.13755914" y3="-0.64679098" z3="4.30360689">
                           <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="a15" x3="-0.04728959" y3="-0.49501307" z3="4.84750614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.28468714" y3="-0.50406948" z3="3.78908888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.68429299" y3="-1.10676377" z3="5.40167758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.02678044" y3="0.95363909" z3="5.33764055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.35246718" y3="0.99725497" z3="6.39352954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.77489668" y3="1.53646946" z3="4.76544269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.33738694" y3="1.64163791" z3="5.21839831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.22741396" y3="2.71340928" z3="5.47369382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.67259539" y3="1.60991602" z3="4.16305706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.41919526" y3="1.02985113" z3="6.10882596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.10115743" y3="1.03110314" z3="7.16755466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.62709385" y3="-0.01755971" z3="5.83288833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.36751537" y3="1.59355502" z3="6.03835573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.68180697" y3="-2.86063164" z3="5.86826604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.90517377" y3="-1.34617179" z3="6.36354672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.68065407" y3="-0.55921248" z3="7.09183618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55425386" y3="-1.90849947" z3="7.91910935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.01927117" y3="-1.25137474" z3="10.45150868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.98517631" y3="-1.5729694" z3="10.78693519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.67058481" y3="-1.1931464" z3="11.34272743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.08085612" y3="-0.22849559" z3="10.04395371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.59007484" y3="-2.19800247" z3="9.39922656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.73087227" y3="-3.20150587" z3="9.84660954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.59322179" y3="-1.86093531" z3="9.08913125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.29061742" y3="-2.32245712" z3="8.16055738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.24386662" y3="-2.83133396" z3="8.41824337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.57127551" y3="-1.32653496" z3="7.77645755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.33895796" y3="-3.12887979" z3="7.02348615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.3001642" y3="-3.42281452" z3="6.02201416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.24089226" y3="-3.72343235" z3="7.31188235">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.2527,-1.065,10.1117;-6.1712,-.7695,9.5716;-4.4473,-.3813,9.7974;-5.4327,-.9237,11.1931;-4.8732,-2.508,9.789;-5.6804,-3.1937,10.1107;-3.9683,-2.7885,10.3595;-4.6045,-2.7426,8.3082;-5.517,-2.5312,7.7137;-4.3554,-3.8045,8.1231;-3.0814,-2.0766,6.6004;-1.4103,-1.19,4.9521;-2.1376,-.6468,4.3036;-1.3025,-2.1962,4.5052;-.0473,-.495,4.8475;.2847,-.5041,3.7891;.6843,-1.1068,5.4017;-.0268,.9536,5.3376;-.3525,.9973,6.3935;-.7749,1.5365,4.7654;1.3374,1.6416,5.2184;1.2274,2.7134,5.4737;1.6726,1.6099,4.1631;2.4192,1.0299,6.1088;2.1012,1.0311,7.1676;2.6271,-.0176,5.8329;3.3675,1.5936,6.0384;-3.6818,-2.8606,5.8683;-1.9052,-1.3462,6.3635;-1.6807,-.5592,7.0918;-3.5543,-1.9085,7.9191;-.0193,-1.2514,10.4515;.9852,-1.573,10.7869;-.6706,-1.1931,11.3427;.0809,-.2285,10.044;-.5901,-2.198,9.3992;-.7309,-3.2015,9.8466;-1.5932,-1.8609,9.0891;.2906,-2.3225,8.1606;1.2439,-2.8313,8.4182;.5713,-1.3265,7.7765;-.339,-3.1289,7.0235;.3002,-3.4228,6.022;-1.2409,-3.7234,7.3119;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600038049006</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">0.000118891678 0.000026721379 0.013506572577 0.004168639018</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003784957933 0.002523305289</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007233148 -0.000119841 0.000115854 0.000317941 0.000434270 0.000561610 0.000770576 0.001112150 0.001472828 0.001832145 0.002007625 0.002873230 0.003113443 0.003439749 0.003728453 0.004218342 0.005889419 0.006119247 0.006729120 0.007947439 0.008760320 0.009832708 0.012980537 0.014035953 0.018251911 0.020380310 0.021702673 0.023729224 0.027648881 0.030347466 0.032864761 0.033011095 0.034077754 0.036025775 0.038533121 0.043194823 0.046007992 0.049745030 0.050736571 0.050956687 0.052229492 0.052905951 0.054050942 0.057016738 0.059306535 0.062232680 0.064684316 0.068282753 0.070785991 0.073491946 0.077060755 0.078036874 0.078326482 0.082233657 0.084087192 0.084916588 0.086092940 0.092380701 0.098790555 0.100308921 0.110991766 0.113298148 0.113702561 0.114866534 0.117551058 0.130008865 0.135043092 0.137245184 0.137973317 0.140281783 0.142245584 0.151076372 0.157767134 0.170590504 0.172298860 0.173614775 0.186988878 0.188817196 0.197994464 0.205641566 0.208034560 0.214498405 0.230926220 0.245869307 0.249837530 0.295575260 0.300760756 0.355251735 0.374771788 0.419999690 0.426058567 0.467596412 0.541543484 0.545704280 0.592546155 0.596040646 0.621124724 0.644173284 0.746761908 0.751776100 0.757661805 0.767196793 0.771033926 0.775715862 0.782190310 0.784649126 0.789886946 0.800543714 0.810452536 0.811073202 0.817248795 0.835433349 0.836591778 0.844168497 0.868601204 0.871710597 0.899256513 0.904052984 0.906877729 0.908832873 0.911854529 0.920936711 0.924327294 0.972534569 1.520150875 1.608344310</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">46</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.25391459" y3="-1.05944373" z3="10.10850703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.17187506" y3="-0.76592887" z3="9.56655172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.44854746" y3="-0.37627307" z3="9.79312772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.43509743" y3="-0.91555482" z3="11.18917714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.87389055" y3="-2.50289679" z3="9.78987953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.68141524" y3="-3.18788558" z3="10.11220687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.96993971" y3="-2.78193558" z3="10.3621148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.60313041" y3="-2.74088135" z3="8.31007092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.5145556" y3="-2.53111757" z3="7.71378619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.35372757" y3="-3.80313496" z3="8.12801235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.07951181" y3="-2.076726" z3="6.60186787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.40824673" y3="-1.19140069" z3="4.95309604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.13604888" y3="-0.64886372" z3="4.30441429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.29970437" y3="-2.19763971" z3="4.5061312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.04592153" y3="-0.4950053" z3="4.84843949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.28676477" y3="-0.50528711" z3="3.79021274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.68608297" y3="-1.10507125" z3="5.40416483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.02801736" y3="0.95455654" z3="5.33639139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.35211323" y3="0.9990256" z3="6.39280326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.77860683" y3="1.53464517" z3="4.76445948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.33411815" y3="1.64599096" z3="5.21377057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.22178648" y3="2.71766562" z3="5.468609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.66707056" y3="1.61446368" z3="4.15767184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.41962613" y3="1.03774439" z3="6.1022175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.10354233" y3="1.03800361" z3="7.16155533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.63048533" y3="-0.00898461" z3="5.82582783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.36599857" y3="1.6045483" z3="6.03002273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.68045989" y3="-2.86038638" z3="5.8700721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.90287822" y3="-1.34731788" z3="6.36469261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.67758646" y3="-0.56049945" z3="7.09293606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55239832" y3="-1.90780885" z3="7.92056296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.02184266" y3="-1.26226892" z3="10.45706572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.98201878" y3="-1.58510633" z3="10.79309999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.67456948" y3="-1.20665297" z3="11.34745809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.07914635" y3="-0.23812437" z3="10.05277117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.59130137" y3="-2.20557474" z3="9.40107052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.73307637" y3="-3.21040366" z3="9.84528274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.59387014" y3="-1.86727098" z3="9.0904429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.29122862" y3="-2.3266472" z3="8.16335616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.24447599" y3="-2.83540429" z3="8.42122414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.57164884" y3="-1.32966985" z3="7.78173123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.33613985" y3="-3.13111008" z3="7.02369651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.30471804" y3="-3.42272697" z3="6.02274765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.23868656" y3="-3.72625292" z3="7.30907262">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.2539,-1.0594,10.1085;-6.1719,-.7659,9.5666;-4.4485,-.3763,9.7931;-5.4351,-.9156,11.1892;-4.8739,-2.5029,9.7899;-5.6814,-3.1879,10.1122;-3.9699,-2.7819,10.3621;-4.6031,-2.7409,8.3101;-5.5146,-2.5311,7.7138;-4.3537,-3.8031,8.128;-3.0795,-2.0767,6.6019;-1.4082,-1.1914,4.9531;-2.136,-.6489,4.3044;-1.2997,-2.1976,4.5061;-.0459,-.495,4.8484;.2868,-.5053,3.7902;.6861,-1.1051,5.4042;-.028,.9546,5.3364;-.3521,.999,6.3928;-.7786,1.5346,4.7645;1.3341,1.646,5.2138;1.2218,2.7177,5.4686;1.6671,1.6145,4.1577;2.4196,1.0377,6.1022;2.1035,1.038,7.1616;2.6305,-.009,5.8258;3.366,1.6045,6.03;-3.6805,-2.8604,5.8701;-1.9029,-1.3473,6.3647;-1.6776,-.5605,7.0929;-3.5524,-1.9078,7.9206;-.0218,-1.2623,10.4571;.982,-1.5851,10.7931;-.6746,-1.2067,11.3475;.0791,-.2381,10.0528;-.5913,-2.2056,9.4011;-.7331,-3.2104,9.8453;-1.5939,-1.8673,9.0904;.2912,-2.3266,8.1634;1.2445,-2.8354,8.4212;.5716,-1.3297,7.7817;-.3361,-3.1311,7.0237;.3047,-3.4227,6.0227;-1.2387,-3.7263,7.3091;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.600038027129</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">0.000311913156 0.000056116769 0.002806477645 0.000982355947</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="126">-0.007034384 0.000030113 0.000123799 0.000275506 0.000422821 0.000606059 0.000775224 0.001105100 0.001473434 0.001827478 0.002011644 0.002873051 0.003111836 0.003442439 0.003729511 0.004211109 0.005888186 0.006124344 0.006726699 0.007947487 0.008760067 0.009834034 0.012981081 0.014035321 0.018252959 0.020380484 0.021702670 0.023728153 0.027647160 0.030343516 0.032864664 0.033011119 0.034078376 0.036025508 0.038533198 0.043190131 0.046007428 0.049744874 0.050736385 0.050957719 0.052229371 0.052903351 0.054038186 0.057016514 0.059314601 0.062232047 0.064654533 0.068282238 0.070785978 0.073492415 0.077061007 0.078044038 0.078327062 0.082233667 0.084084608 0.084916615 0.086093371 0.092380919 0.098790392 0.100307675 0.110991735 0.113298403 0.113702736 0.114866252 0.117550341 0.130007626 0.135029410 0.137244927 0.137971599 0.140281740 0.142246140 0.151074480 0.157764677 0.170589623 0.172290588 0.173614589 0.186988794 0.188817142 0.197995422 0.205641652 0.208035359 0.214501142 0.230923514 0.245871511 0.249828629 0.295575671 0.300759782 0.355250033 0.374771392 0.420022022 0.426063310 0.467598929 0.541546697 0.545704888 0.592548784 0.596040583 0.621129581 0.644189209 0.746761979 0.751775948 0.757661915 0.767193472 0.771034052 0.775716373 0.782190448 0.784650633 0.789894230 0.800543721 0.810460580 0.811073284 0.817248606 0.835434476 0.836603311 0.844168788 0.868601087 0.871710645 0.899257309 0.904054068 0.906878679 0.908834461 0.911853855 0.920934801 0.924329072 0.972557324 1.520151664 1.608390284</array>
            </module>
            <module dictRef="cc:irc" id="irc">
               <module id="irc-center">
                  <molecule cmlx:templateRef="atom" id="irc-center.0">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.25337683" y3="-1.06105462" z3="10.10974765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.17157202" y3="-0.76671884" z3="9.56849684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.44797594" y3="-0.37772623" z3="9.79481741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.43409304" y3="-0.91815306" z3="11.19072171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.87349341" y3="-2.5044173" z3="9.78947555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.68087028" y3="-3.18977993" z3="10.11158575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.96905028" y3="-2.78402402" z3="10.36096615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.60369725" y3="-2.74109543" z3="8.30919354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.51567986" y3="-2.53078769" z3="7.71372417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.35425246" y3="-3.80324951" z3="8.12594357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.07993" y3="-2.07671659" z3="6.60129261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.40837377" y3="-1.19121674" z3="4.95287967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.13593542" y3="-0.64893567" z3="4.30386499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.299567" y3="-2.1975438" z3="4.50641956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.04600128" y3="-0.49494367" z3="4.84833456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.28667707" y3="-0.50499171" z3="3.79013058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.6858943" y3="-1.1051958" z3="5.40384543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.02762686" y3="0.95438688" z3="5.33665077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.3518688" y3="0.99864418" z3="6.39298919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.77781248" y3="1.53496773" z3="4.7648124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.33487516" y3="1.64515561" z3="5.21440638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.2231262" y3="2.71677471" z3="5.4696547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.66791078" y3="1.61387597" z3="4.15833349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.41995611" y3="1.03590648" z3="6.10265868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.10391073" y3="1.03605667" z3="7.16201387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.63006021" y3="-0.01089902" z3="5.82600088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.36669707" y3="1.6020736" z3="6.03054468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.68029115" y3="-2.8611182" z3="5.86957659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.90346794" y3="-1.34680383" z3="6.36430697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.67853236" y3="-0.55983478" z3="7.09247081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5532708" y3="-1.90743994" z3="7.91975045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.02166295" y3="-1.26008429" z3="10.45654496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.98205199" y3="-1.58329614" z3="10.79256569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.67424593" y3="-1.2038465" z3="11.34698211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.07976634" y3="-0.23615775" z3="10.05195465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.59161754" y3="-2.20346249" z3="9.40089353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.73371839" y3="-3.2080651" z3="9.8454073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.59408954" y3="-1.86488227" z3="9.09030286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.29067949" y3="-2.32531571" z3="8.16310375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.2438891" y3="-2.83411427" z3="8.42108638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.57120716" y3="-1.328585" z3="7.78094598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.33704698" y3="-3.13027327" z3="7.02400211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.30349674" y3="-3.42243314" z3="6.02295899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.2394397" y3="-3.72529219" z3="7.31001494">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-5.2534,-1.0611,10.1097;-6.1716,-.7667,9.5685;-4.448,-.3777,9.7948;-5.4341,-.9182,11.1907;-4.8735,-2.5044,9.7895;-5.6809,-3.1898,10.1116;-3.9691,-2.784,10.361;-4.6037,-2.7411,8.3092;-5.5157,-2.5308,7.7137;-4.3543,-3.8032,8.1259;-3.0799,-2.0767,6.6013;-1.4084,-1.1912,4.9529;-2.1359,-.6489,4.3039;-1.2996,-2.1975,4.5064;-.046,-.4949,4.8483;.2867,-.505,3.7901;.6859,-1.1052,5.4038;-.0276,.9544,5.3367;-.3519,.9986,6.393;-.7778,1.535,4.7648;1.3349,1.6452,5.2144;1.2231,2.7168,5.4697;1.6679,1.6139,4.1583;2.42,1.0359,6.1027;2.1039,1.0361,7.162;2.6301,-.0109,5.826;3.3667,1.6021,6.0305;-3.6803,-2.8611,5.8696;-1.9035,-1.3468,6.3643;-1.6785,-.5598,7.0925;-3.5533,-1.9074,7.9198;-.0217,-1.2601,10.4565;.9821,-1.5833,10.7926;-.6742,-1.2038,11.347;.0798,-.2362,10.052;-.5916,-2.2035,9.4009;-.7337,-3.2081,9.8454;-1.5941,-1.8649,9.0903;.2907,-2.3253,8.1631;1.2439,-2.8341,8.4211;.5712,-1.3286,7.7809;-.337,-3.1303,7.024;.3035,-3.4224,6.023;-1.2394,-3.7253,7.31;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-774.600038215833</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="126">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</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="126">-64.88435829 3.45799975 24.01235430 27.66443384 43.83395256 54.02256883 62.78875160 73.94074195 91.91882580 97.25271907 125.25177965 131.68699315 167.46910819 177.50416568 182.26087339 198.60108479 217.47238788 235.18844972 236.25830173 272.51253262 280.21940548 295.96997890 304.67043900 315.66206139 381.55549021 393.38903855 411.09147576 448.61174663 508.31775168 519.04834700 539.46321315 696.27590609 736.30965911 743.55268778 758.16939765 772.99588520 795.02567892 799.40801178 840.91063403 853.68068652 906.90518965 919.47502935 922.24851051 930.66849132 932.18920735 947.94554675 971.02042748 1010.11122683 1027.26638428 1034.61429598 1047.89351524 1087.29408946 1099.88768380 1120.47087861 1128.84683491 1137.53862414 1137.70535429 1156.13285328 1159.37329468 1187.09129524 1189.85200998 1202.28984772 1227.23861966 1255.78258493 1266.71009853 1277.45036168 1290.93617873 1309.99643210 1312.56410956 1324.77853457 1337.83334678 1346.63462987 1367.92308757 1377.12368222 1386.39042764 1397.96047124 1409.69318139 1413.81273290 1419.80740541 1423.53662980 1426.87044438 1428.38116923 1466.22464870 1477.23710147 1478.12758920 1481.24062716 1484.96683560 1485.78297065 1489.90501537 1492.96771265 1494.30039870 1495.77598150 1501.46213593 1503.80734534 1504.62011451 1512.15263429 1529.28769307 1741.17966429 1791.44455426 2918.07793988 2919.95033792 2991.48657950 3001.26424578 3002.64317088 3007.66781613 3008.65373926 3020.22989102 3020.32666123 3022.10604116 3024.33493450 3027.58962365 3052.74788441 3054.87514863 3059.73558545 3078.09361966 3079.46954631 3088.91963637 3092.87581731 3102.26569297 3103.39828547 3103.79031206 3114.84820250 3123.45748156 3133.57590595 3142.51582607 3173.10129410</array>
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                        <atom elementType="H" id="a37" x3="1.32923678" y3="-2.50951281" z3="1.54249732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.15403625" y3="-1.51982722" z3="0.09184624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.62961536" y3="-1.63981762" z3="1.28693649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.0737742" y3="-2.30685498" z3="2.05623725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.39939942" y3="-1.52212704" z3="0.50476395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.40422886" y3="-0.28647158" z3="1.96310595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-1.29977128" y3="0.27265987" z3="2.58207022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.6657592" y3="-0.03599122" z3="2.16937913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:4.2645,-.6086,-2.046;4.6185,.2997,-2.568;3.2252,-.7914,-2.3642;4.8891,-1.4579,-2.3777;4.3259,-.4233,-.5321;5.371,-.2455,-.2136;3.9924,-1.3517,-.0324;3.4676,.7313,-.032;3.8203,1.689,-.4668;3.5625,.8377,1.0651;1.1794,1.3866,.0909;-1.2761,1.9006,.0516;-1.2155,2.7881,-.6217;-1.2198,2.3005,1.0816;-2.6573,1.2549,-.1132;-3.439,1.9987,.1445;-2.743,.4505,.6366;-2.9534,.7238,-1.5166;-2.1917,-.025,-1.8029;-2.8506,1.5536,-2.2431;-4.3414,.0937,-1.674;-4.5133,-.1447,-2.7416;-5.1146,.837,-1.3968;-4.543,-1.1753,-.8454;-3.7704,-1.9278,-1.0882;-4.4685,-.9698,.2357;-5.5322,-1.6302,-1.0365;1.5766,2.374,.706;-.132,.9463,-.1525;-.2346,.151,-.8989;2.1434,.4785,-.3962;.3648,-3.531,-.1011;-.1478,-4.3037,.5031;1.3003,-3.9723,-.4909;-.284,-3.3056,-.9675;.6355,-2.2689,.7132;1.3292,-2.5095,1.5425;1.154,-1.5198,.0918;-.6296,-1.6398,1.2869;-1.0738,-2.3069,2.0562;-1.3994,-1.5221,.5048;-.4042,-.2865,1.9631;-1.2998,.2727,2.5821;.6658,-.036,2.1694;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="4.26447356" y3="-0.60856201" z3="-2.04604184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="4.61850644" y3="0.29966021" z3="-2.5680203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="3.22519711" y3="-0.7914327" z3="-2.36424323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="4.88913578" y3="-1.45788805" z3="-2.37774428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="4.32591212" y3="-0.42334837" z3="-0.53207266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="5.37102697" y3="-0.24551898" z3="-0.2135668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="3.99237235" y3="-1.3516968" z3="-0.03235354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="3.46759783" y3="0.73133034" z3="-0.03201768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="3.82025672" y3="1.68897288" z3="-0.46684853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="3.56250593" y3="0.83767461" z3="1.06509576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="1.17942329" y3="1.38656613" z3="0.09092462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.2761222" y3="1.90059649" z3="0.05162359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.21553002" y3="2.78809239" z3="-0.62166265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.21977682" y3="2.30049682" z3="1.08155788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.65732008" y3="1.25490405" z3="-0.11317441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.43895433" y3="1.99870665" z3="0.14446311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.7429586" y3="0.45046551" z3="0.6366361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-2.95337748" y3="0.72382628" z3="-1.51661868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.1916716" y3="-0.02502003" z3="-1.80293279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.85061571" y3="1.55361844" z3="-2.24307356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-4.34142246" y3="0.09368848" z3="-1.67401739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-4.5132628" y3="-0.14471752" z3="-2.74155686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-5.11463711" y3="0.83696353" z3="-1.39677677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-4.54298359" y3="-1.17530206" z3="-0.84539598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.77038445" y3="-1.92778883" z3="-1.08823821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-4.46852042" y3="-0.96979711" z3="0.23567199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-5.53220629" y3="-1.63023356" z3="-1.03654998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="1.57663245" y3="2.37402215" z3="0.70597194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.13200719" y3="0.94625174" z3="-0.15253205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.23463427" y3="0.1509653" z3="-0.89894082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="2.14339108" y3="0.47852456" z3="-0.39617268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.36479022" y3="-3.53098784" z3="-0.10114893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.14775729" y3="-4.30365786" z3="0.50308248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.30034376" y3="-3.9723239" z3="-0.4908509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-0.28404849" y3="-3.30559078" z3="-0.96752717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.63547082" y3="-2.26890561" z3="0.7131551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.32923678" y3="-2.50951281" z3="1.54249732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.15403625" y3="-1.51982722" z3="0.09184624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.62961536" y3="-1.63981762" z3="1.28693649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.0737742" y3="-2.30685498" z3="2.05623725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.39939942" y3="-1.52212704" z3="0.50476395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.40422886" y3="-0.28647158" z3="1.96310595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-1.29977128" y3="0.27265987" z3="2.58207022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.6657592" y3="-0.03599122" z3="2.16937913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:4.2645,-.6086,-2.046;4.6185,.2997,-2.568;3.2252,-.7914,-2.3642;4.8891,-1.4579,-2.3777;4.3259,-.4233,-.5321;5.371,-.2455,-.2136;3.9924,-1.3517,-.0324;3.4676,.7313,-.032;3.8203,1.689,-.4668;3.5625,.8377,1.0651;1.1794,1.3866,.0909;-1.2761,1.9006,.0516;-1.2155,2.7881,-.6217;-1.2198,2.3005,1.0816;-2.6573,1.2549,-.1132;-3.439,1.9987,.1445;-2.743,.4505,.6366;-2.9534,.7238,-1.5166;-2.1917,-.025,-1.8029;-2.8506,1.5536,-2.2431;-4.3414,.0937,-1.674;-4.5133,-.1447,-2.7416;-5.1146,.837,-1.3968;-4.543,-1.1753,-.8454;-3.7704,-1.9278,-1.0882;-4.4685,-.9698,.2357;-5.5322,-1.6302,-1.0365;1.5766,2.374,.706;-.132,.9463,-.1525;-.2346,.151,-.8989;2.1434,.4785,-.3962;.3648,-3.531,-.1011;-.1478,-4.3037,.5031;1.3003,-3.9723,-.4909;-.284,-3.3056,-.9675;.6355,-2.2689,.7132;1.3292,-2.5095,1.5425;1.154,-1.5198,.0918;-.6296,-1.6398,1.2869;-1.0738,-2.3069,2.0562;-1.3994,-1.5221,.5048;-.4042,-.2865,1.9631;-1.2998,.2727,2.5821;.6658,-.036,2.1694;</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">-774.600038215833</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.393155189139</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-774.206883026694</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">0.411393817924</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.415170556201</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-774.184867659632</scalar>
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                  <bond atomRefs2="a12 a29" order="S"/>
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                  <bond atomRefs2="a12 a15" order="S"/>
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                  <bond atomRefs2="a15 a17" order="S"/>
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                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
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                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
               </bondArray>
               <formula concise="C14H27O3">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.148</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
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</formula>
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            </module>
         </module>
      </module>
   </module>
</module>
