<?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="-1.76939041" y3="-1.17337767" z3="1.82192376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.64569779" y3="-1.84674265" z3="1.83538133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.89799145" y3="-1.76319265" z3="1.48277533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.96352866" y3="-0.39237944" z3="1.06229024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.53808781" y3="-0.56109814" z3="3.20140351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.63298459" y3="0.07754124" z3="3.1739612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.34379385" y3="-1.361929" z3="3.9351067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.72376192" y3="0.2630632" z3="3.7040953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.61594451" y3="-0.38644972" z3="3.7353688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.93441846" y3="1.07860953" z3="2.98347114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.51002055" y3="0.85030702" z3="5.09396272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.31677911" y3="1.56781994" z3="5.35426315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.56996775" y3="1.43307306" z3="5.1291375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.51785274" y3="-0.19237169" z3="6.21533486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.93335714" y3="-0.65281137" z3="8.64331361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.4495593" y3="-1.60442469" z3="8.42156678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.37547487" y3="-0.27048368" z3="9.58925139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.44244542" y3="-0.9271189" z3="8.91583642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.34425766" y3="-1.59490363" z3="9.79624299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.04703701" y3="0.02381053" z3="9.20429107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.32874714" y3="-1.52120352" z3="7.73223137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.38739951" y3="-1.66500606" z3="8.03293878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.32956593" y3="-0.7821201" z3="6.91045416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.22880729" y3="-2.8403712" z3="7.18558003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.42104628" y3="-3.17385999" z3="6.35379703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22484707" y3="-2.65023598" z3="6.746323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.32154005" y3="-3.95658676" z3="8.22478728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.06364366" y3="-3.71645712" z3="9.00649229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.6330587" y3="-4.9093833" z3="7.75992687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.65035925" y3="-4.12719014" z3="8.72784547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.91654818" y3="-1.34943806" z3="5.96433683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.20638647" y3="0.30141047" z3="7.5111314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.65506054" y3="1.25101353" z3="7.54153861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.23201259" y3="1.21294221" z3="7.23534733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.66050999" y3="2.10649763" z3="6.93806102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.24706751" y3="1.5133602" z3="7.5583764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.33343701" y3="0.57261806" z3="6.33982948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.48526705" y3="0.46763146" z3="8.34090615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.47348694" y3="1.08769191" z3="9.25976694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.04112884" y3="-0.45435011" z3="8.60328652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.0424516" y3="0.09276453" z3="7.96355764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.02806046" y3="-0.40159445" z3="6.97503708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.65202332" y3="-0.64163008" z3="8.68852961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.11753774" y3="1.30912426" z3="7.94134017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.32248268" y3="2.25856192" z3="7.16721604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.66745223" y3="1.51932556" z3="8.95027297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7694,-1.1734,1.8219;-2.6457,-1.8467,1.8354;-.898,-1.7632,1.4828;-1.9635,-.3924,1.0623;-1.5381,-.5611,3.2014;-.633,.0775,3.174;-1.3438,-1.3619,3.9351;-2.7238,.2631,3.7041;-3.6159,-.3864,3.7354;-2.9344,1.0786,2.9835;-2.51,.8503,5.094;-3.3168,1.5678,5.3543;-1.57,1.4331,5.1291;-2.5179,-.1924,6.2153;-1.9334,-.6528,8.6433;-2.4496,-1.6044,8.4216;-2.3755,-.2705,9.5893;-.4424,-.9271,8.9158;-.3443,-1.5949,9.7962;.047,.0238,9.2043;.3287,-1.5212,7.7322;1.3874,-1.665,8.0329;.3296,-.7821,6.9105;-.2288,-2.8404,7.1856;.421,-3.1739,6.3538;-1.2248,-2.6502,6.7463;-.3215,-3.9566,8.2248;-1.0636,-3.7165,9.0065;-.6331,-4.9094,7.7599;.6504,-4.1272,8.7278;-2.9165,-1.3494,5.9643;-2.2064,.3014,7.5111;-1.6551,1.251,7.5415;-7.232,1.2129,7.2353;-6.6605,2.1065,6.9381;-8.2471,1.5134,7.5584;-7.3334,.5726,6.3398;-6.4853,.4676,8.3409;-6.4735,1.0877,9.2598;-7.0411,-.4544,8.6033;-5.0425,.0928,7.9636;-5.0281,-.4016,6.975;-4.652,-.6416,8.6885;-4.1175,1.3091,7.9413;-4.3225,2.2586,7.1672;-3.6675,1.5193,8.9503;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729379511877</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">0.005226930703 0.000526698627 0.029048784905 0.008512533334</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="132">-0.009255973 0.000074387 0.000109930 0.000183355 0.000378457 0.000448326 0.000609339 0.000825856 0.001335555 0.001489734 0.002042647 0.002390825 0.003110395 0.003724345 0.004351240 0.004746309 0.005588429 0.006066689 0.006913660 0.007836636 0.010065698 0.010373153 0.011838604 0.015712767 0.016481537 0.019674214 0.021966341 0.024286879 0.026252282 0.029302765 0.031518749 0.032905834 0.033614508 0.034139019 0.040170643 0.041541599 0.044262909 0.047762019 0.047839034 0.050280927 0.050567427 0.050827060 0.051409667 0.051665588 0.053526173 0.055942166 0.057022230 0.058237920 0.059904723 0.061071767 0.066640781 0.070972301 0.073971464 0.075509762 0.076333454 0.077160698 0.078489334 0.081245717 0.083013556 0.088229260 0.092306886 0.094334108 0.098415505 0.103293732 0.108008912 0.112992928 0.113857536 0.114153076 0.114905698 0.119782063 0.131767985 0.135464914 0.138930129 0.140004566 0.152810685 0.155378484 0.160485219 0.161290815 0.172481111 0.175353076 0.177476531 0.182850556 0.186542606 0.202757738 0.211313023 0.216123525 0.218358721 0.237748521 0.249328487 0.258707467 0.301855834 0.317506029 0.342473475 0.377053802 0.401274800 0.458870211 0.498408380 0.517139491 0.554858204 0.598869356 0.618143528 0.643692594 0.677551218 0.731411461 0.737016760 0.754282154 0.758897811 0.764724160 0.776097956 0.782194225 0.783099996 0.785741731 0.791580832 0.795469750 0.808335525 0.818552337 0.819661285 0.825712761 0.844460800 0.847318061 0.852794736 0.857240264 0.892558515 0.894565983 0.899777878 0.908369858 0.915328912 0.918520902 0.920913677 0.971649572 1.347578065 1.433543033</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="-1.76771199" y3="-1.17516736" z3="1.82424068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.64439324" y3="-1.84810373" z3="1.83632456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.89612104" y3="-1.76534892" z3="1.48614438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.96048858" y3="-0.3940836" z3="1.06426861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.53850131" y3="-0.56272285" z3="3.20412113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.63339203" y3="0.07599077" z3="3.17786398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.34574456" y3="-1.36317493" z3="3.93867875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.72558349" y3="0.26098058" z3="3.70393342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.6162176" y3="-0.39051579" z3="3.73681887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.93699867" y3="1.07399195" z3="2.98043523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.51515479" y3="0.85301334" z3="5.09261649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.32583243" y3="1.56808626" z3="5.34413969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.57770245" y3="1.44008091" z3="5.12547112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.51726056" y3="-0.18958079" z3="6.21737727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.91914458" y3="-0.651336" z3="8.64143533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.44032512" y3="-1.60043453" z3="8.42010566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.36254816" y3="-0.2648729" z3="9.58584453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.43076865" y3="-0.93389759" z3="8.92031745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.33947715" y3="-1.60424469" z3="9.79947177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.0627168" y3="0.01394797" z3="9.21244904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.3402545" y3="-1.52879765" z3="7.73712873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.39708878" y3="-1.68106906" z3="8.04034301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.3474897" y3="-0.78690452" z3="6.91803658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.2255494" y3="-2.84214461" z3="7.18499486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.42235513" y3="-3.17667103" z3="6.35208019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22072619" y3="-2.64447642" z3="6.74637827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.32424336" y3="-3.961349" z3="8.22061249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.06589946" y3="-3.72031102" z3="9.00248077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.63926454" y3="-4.91161015" z3="7.75289331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.64656395" y3="-4.13735628" z3="8.72410325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.93098182" y3="-1.34455953" z3="5.96769043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.17733768" y3="0.29648722" z3="7.50283591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.64087614" y3="1.2541692" z3="7.53577522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.24536543" y3="1.2080836" z3="7.23371526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.68361031" y3="2.10920553" z3="6.94012099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.26365689" y3="1.4976586" z3="7.55636711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.33928821" y3="0.57051286" z3="6.3355186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.49448714" y3="0.46514029" z3="8.33801442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.49436346" y3="1.07963054" z3="9.26076021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.04028827" y3="-0.46487971" z3="8.59208285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.04574425" y3="0.10743741" z3="7.96492148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.02023715" y3="-0.38566498" z3="6.97598484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.64802415" y3="-0.62283734" z3="8.68979497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.14013916" y3="1.33491687" z3="7.95033402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.33773357" y3="2.27951925" z3="7.17678853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.6592547" y3="1.53371804" z3="8.94607399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7677,-1.1752,1.8242;-2.6444,-1.8481,1.8363;-.8961,-1.7653,1.4861;-1.9605,-.3941,1.0643;-1.5385,-.5627,3.2041;-.6334,.076,3.1779;-1.3457,-1.3632,3.9387;-2.7256,.261,3.7039;-3.6162,-.3905,3.7368;-2.937,1.074,2.9804;-2.5152,.853,5.0926;-3.3258,1.5681,5.3441;-1.5777,1.4401,5.1255;-2.5173,-.1896,6.2174;-1.9191,-.6513,8.6414;-2.4403,-1.6004,8.4201;-2.3625,-.2649,9.5858;-.4308,-.9339,8.9203;-.3395,-1.6042,9.7995;.0627,.0139,9.2124;.3403,-1.5288,7.7371;1.3971,-1.6811,8.0403;.3475,-.7869,6.918;-.2255,-2.8421,7.185;.4224,-3.1767,6.3521;-1.2207,-2.6445,6.7464;-.3242,-3.9613,8.2206;-1.0659,-3.7203,9.0025;-.6393,-4.9116,7.7529;.6466,-4.1374,8.7241;-2.931,-1.3446,5.9677;-2.1773,.2965,7.5028;-1.6409,1.2542,7.5358;-7.2454,1.2081,7.2337;-6.6836,2.1092,6.9401;-8.2637,1.4977,7.5564;-7.3393,.5705,6.3355;-6.4945,.4651,8.338;-6.4944,1.0796,9.2608;-7.0403,-.4649,8.5921;-5.0457,.1074,7.9649;-5.0202,-.3857,6.976;-4.648,-.6228,8.6898;-4.1401,1.3349,7.9503;-4.3377,2.2795,7.1768;-3.6593,1.5337,8.9461;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729112495726</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">0.002916794514 0.000379501594 0.023764607771 0.008512675612</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="132">-0.006736279 0.000061943 0.000096611 0.000177268 0.000374673 0.000437209 0.000606295 0.000757302 0.001294339 0.001482463 0.001979784 0.002355644 0.003103168 0.003664329 0.004265633 0.004742293 0.005586739 0.006060936 0.006890298 0.007819820 0.010021227 0.010100823 0.011827239 0.015600310 0.016418504 0.019583443 0.021961616 0.024282073 0.026256719 0.029298743 0.031517238 0.032906172 0.033598638 0.034137231 0.040170214 0.041540725 0.044256712 0.047760053 0.047839023 0.050275579 0.050567940 0.050826931 0.051410934 0.051665047 0.053527510 0.055940533 0.057017578 0.058238393 0.059905408 0.061063129 0.066640749 0.070972134 0.073971357 0.075505939 0.076332275 0.077155041 0.078488269 0.081245946 0.083012997 0.088226116 0.092305748 0.094334110 0.098416198 0.103294911 0.108010857 0.112992963 0.113857542 0.114153245 0.114905622 0.119782017 0.131767909 0.135467982 0.138930151 0.140004424 0.152811839 0.155380341 0.160485498 0.161291465 0.172489372 0.175353645 0.177479106 0.182851139 0.186543158 0.202757572 0.211314540 0.216131017 0.218366059 0.237772276 0.249342129 0.258713354 0.301855822 0.317505973 0.342473833 0.377057063 0.401275886 0.458869999 0.498408004 0.517141926 0.554858136 0.598877049 0.618190109 0.643694355 0.677562347 0.731528486 0.737016743 0.754282789 0.758897974 0.764724310 0.776109609 0.782196422 0.783100032 0.785741969 0.791580840 0.795469780 0.808335945 0.818553822 0.819666206 0.825712849 0.844462407 0.847317950 0.852794954 0.857240030 0.892558784 0.894565924 0.899778854 0.908371630 0.915328879 0.918521574 0.920913959 0.971647286 1.348268180 1.433581117</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="-1.7646986" y3="-1.17791521" z3="1.8291912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.64158454" y3="-1.85066182" z3="1.83905925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.89223236" y3="-1.76853293" z3="1.49404855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.9550808" y3="-0.39740491" z3="1.06797322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.53969968" y3="-0.56423866" z3="3.20931982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.63497871" y3="0.07509861" z3="3.18499998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.34859078" y3="-1.36385226" z3="3.9452524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.7292069" y3="0.25855301" z3="3.70471402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.61776313" y3="-0.3956627" z3="3.73971409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.94206392" y3="1.06796046" z3="2.97743633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.52290487" y3="0.85683391" z3="5.09157597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.3395997" y3="1.56662711" z3="5.33750818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.59006775" y3="1.4513757" z3="5.12200384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.51686552" y3="-0.18421574" z3="6.21948476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.90620448" y3="-0.64664343" z3="8.63938089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.43359951" y3="-1.59255533" z3="8.41883883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.34903546" y3="-0.25560686" z3="9.58262423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.42057377" y3="-0.93913341" z3="8.92300274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.3368733" y3="-1.61147699" z3="9.80137178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.07813266" y3="0.00513435" z3="9.21815091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.35062517" y3="-1.53680063" z3="7.74131781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.40481421" y3="-1.6989062" z3="8.04897393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.36720529" y3="-0.79257351" z3="6.92451978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.22363706" y3="-2.84373445" z3="7.18280451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.4228906" y3="-3.17903308" z3="6.34909452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.21738558" y3="-2.63792832" z3="6.74429395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.33016415" y3="-3.96682613" z3="8.21354584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.0705277" y3="-3.72426706" z3="8.99618243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.65113738" y3="-4.91308203" z3="7.74164445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.63936302" y3="-4.15132356" z3="8.71665567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.94270702" y3="-1.33755839" z3="5.97377664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.15357308" y3="0.29708579" z3="7.49633925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.626215" y3="1.25946618" z3="7.53011871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.25498077" y3="1.20124058" z3="7.23092675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.7053163" y3="2.11219649" z3="6.9441729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.27849698" y3="1.47509021" z3="7.5511442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.33649259" y3="0.5675982" z3="6.32871277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.49999515" y3="0.46175856" z3="8.33466889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.5117893" y3="1.07124005" z3="9.26065838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.03561999" y3="-0.47595988" z3="8.58097972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.04564282" y3="0.12080177" z3="7.96736619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.00888617" y3="-0.37251399" z3="6.97881185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.64215212" y3="-0.60464762" z3="8.69365584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.15591511" y3="1.35745213" z3="7.9574029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.3509879" y3="2.29789517" z3="7.18270145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.65375384" y3="1.55010303" z3="8.94176791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7647,-1.1779,1.8292;-2.6416,-1.8507,1.8391;-.8922,-1.7685,1.494;-1.9551,-.3974,1.068;-1.5397,-.5642,3.2093;-.635,.0751,3.185;-1.3486,-1.3639,3.9453;-2.7292,.2586,3.7047;-3.6178,-.3957,3.7397;-2.9421,1.068,2.9774;-2.5229,.8568,5.0916;-3.3396,1.5666,5.3375;-1.5901,1.4514,5.122;-2.5169,-.1842,6.2195;-1.9062,-.6466,8.6394;-2.4336,-1.5926,8.4188;-2.349,-.2556,9.5826;-.4206,-.9391,8.923;-.3369,-1.6115,9.8014;.0781,.0051,9.2182;.3506,-1.5368,7.7413;1.4048,-1.6989,8.049;.3672,-.7926,6.9245;-.2236,-2.8437,7.1828;.4229,-3.179,6.3491;-1.2174,-2.6379,6.7443;-.3302,-3.9668,8.2135;-1.0705,-3.7243,8.9962;-.6511,-4.9131,7.7416;.6394,-4.1513,8.7167;-2.9427,-1.3376,5.9738;-2.1536,.2971,7.4963;-1.6262,1.2595,7.5301;-7.255,1.2012,7.2309;-6.7053,2.1122,6.9442;-8.2785,1.4751,7.5511;-7.3365,.5676,6.3287;-6.5,.4618,8.3347;-6.5118,1.0712,9.2607;-7.0356,-.476,8.581;-5.0456,.1208,7.9674;-5.0089,-.3725,6.9788;-4.6422,-.6046,8.6937;-4.1559,1.3575,7.9574;-4.351,2.2979,7.1827;-3.6538,1.5501,8.9418;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729026722966</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">0.001313374470 0.000172788934 0.027385767280 0.008511637728</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="132">-0.006009326 0.000038995 0.000092352 0.000173328 0.000372104 0.000436842 0.000607270 0.000732469 0.001296154 0.001478944 0.001956930 0.002354261 0.003099413 0.003667779 0.004275172 0.004741521 0.005587082 0.006055813 0.006890387 0.007813487 0.010006824 0.010080946 0.011822878 0.015591081 0.016418695 0.019579912 0.021959228 0.024284735 0.026256473 0.029297054 0.031516017 0.032905905 0.033595525 0.034137284 0.040170125 0.041540597 0.044256309 0.047759352 0.047838981 0.050274745 0.050567697 0.050827182 0.051411078 0.051665664 0.053527467 0.055941474 0.057016899 0.058238384 0.059905184 0.061062187 0.066640691 0.070972596 0.073970931 0.075506509 0.076330895 0.077151489 0.078487918 0.081245901 0.083012493 0.088222292 0.092305591 0.094334124 0.098416122 0.103294517 0.108011540 0.112992956 0.113858003 0.114153210 0.114905582 0.119782005 0.131767686 0.135469291 0.138929942 0.140004526 0.152812151 0.155380728 0.160485497 0.161291672 0.172489131 0.175353258 0.177482280 0.182851112 0.186542890 0.202765019 0.211317195 0.216130797 0.218366358 0.237815252 0.249372512 0.258720743 0.301855718 0.317505837 0.342479255 0.377100430 0.401277157 0.458871892 0.498409238 0.517144834 0.554858123 0.598880479 0.618190515 0.643694331 0.677567914 0.731549131 0.737016776 0.754285171 0.758897963 0.764726420 0.776111173 0.782252065 0.783101174 0.785743060 0.791580868 0.795469811 0.808342889 0.818553942 0.819669090 0.825712930 0.844463315 0.847317537 0.852794981 0.857239988 0.892560590 0.894566670 0.899793794 0.908372625 0.915330447 0.918521307 0.920913769 0.971662210 1.348402234 1.433580425</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="-1.75787327" y3="-1.18261154" z3="1.83801464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.63404252" y3="-1.85634197" z3="1.84594697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.88320252" y3="-1.77330434" z3="1.50869873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.94567086" y3="-0.4046919" z3="1.07348053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.53983858" y3="-0.56444542" z3="3.21729852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.63677124" y3="0.0772652" z3="3.19475808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.34935773" y3="-1.36154658" z3="3.95612061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.73364701" y3="0.2560808" z3="3.70599477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.61929569" y3="-0.40196986" z3="3.74294367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.94857591" y3="1.06102143" z3="2.97427784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.53293496" y3="0.86157759" z3="5.09068684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.35695016" y3="1.56426913" z3="5.33206012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.60605255" y3="1.46549342" z3="5.1190406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.51749848" y3="-0.17723902" z3="6.22135168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89644267" y3="-0.63904295" z3="8.63775869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.43061876" y3="-1.58165689" z3="8.41935381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.33671714" y3="-0.24275182" z3="9.58029343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.41319957" y3="-0.94118408" z3="8.92267236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.33516982" y3="-1.61463123" z3="9.80063052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.09108745" y3="-0.0001914" z3="9.21893842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.3558225" y3="-1.54247956" z3="7.74138573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.40769677" y3="-1.7141801" z3="8.05179058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.38066748" y3="-0.79628427" z3="6.92663439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.22758368" y3="-2.84296383" z3="7.17723706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.41740613" y3="-3.17953981" z3="6.34279544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.21966791" y3="-2.62852538" z3="6.7388611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.34322693" y3="-3.9698109" z3="8.20290371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.08078786" y3="-3.7242064" z3="8.987272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.67330528" y3="-4.91086164" z3="7.72667063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.62508828" y3="-4.16569382" z3="8.7042529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.95163353" y3="-1.32970227" z3="5.98028916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.13660823" y3="0.30150796" z3="7.49148131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.61516681" y3="1.26694505" z3="7.52487978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.25574401" y3="1.19085671" z3="7.22630496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.71791048" y3="2.11156535" z3="6.94821195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.28600777" y3="1.44770444" z3="7.53920285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.31972531" y3="0.56040327" z3="6.32029327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.49993807" y3="0.45706241" z3="8.33311631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52230662" y3="1.06496276" z3="9.25984924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.02786777" y3="-0.48584156" z3="8.57483483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.04106303" y3="0.12861134" z3="7.97367352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.99436134" y3="-0.3682655" z3="6.98720158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.63389172" y3="-0.5906607" z3="8.70397273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.16369354" y3="1.37269914" z3="7.96425131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.36085298" y3="2.31033358" z3="7.18947335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.64653512" y3="1.56272138" z3="8.94072772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7579,-1.1826,1.838;-2.634,-1.8563,1.8459;-.8832,-1.7733,1.5087;-1.9457,-.4047,1.0735;-1.5398,-.5644,3.2173;-.6368,.0773,3.1948;-1.3494,-1.3615,3.9561;-2.7336,.2561,3.706;-3.6193,-.402,3.7429;-2.9486,1.061,2.9743;-2.5329,.8616,5.0907;-3.357,1.5643,5.3321;-1.6061,1.4655,5.119;-2.5175,-.1772,6.2214;-1.8964,-.639,8.6378;-2.4306,-1.5817,8.4194;-2.3367,-.2428,9.5803;-.4132,-.9412,8.9227;-.3352,-1.6146,9.8006;.0911,-.0002,9.2189;.3558,-1.5425,7.7414;1.4077,-1.7142,8.0518;.3807,-.7963,6.9266;-.2276,-2.843,7.1772;.4174,-3.1795,6.3428;-1.2197,-2.6285,6.7389;-.3432,-3.9698,8.2029;-1.0808,-3.7242,8.9873;-.6733,-4.9109,7.7267;.6251,-4.1657,8.7043;-2.9516,-1.3297,5.9803;-2.1366,.3015,7.4915;-1.6152,1.2669,7.5249;-7.2557,1.1909,7.2263;-6.7179,2.1116,6.9482;-8.286,1.4477,7.5392;-7.3197,.5604,6.3203;-6.4999,.4571,8.3331;-6.5223,1.065,9.2598;-7.0279,-.4858,8.5748;-5.0411,.1286,7.9737;-4.9944,-.3683,6.9872;-4.6339,-.5907,8.704;-4.1637,1.3727,7.9643;-4.3609,2.3103,7.1895;-3.6465,1.5627,8.9407;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729043206069</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">0.000443868103 0.000117796306 0.026888751414 0.008512265333</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="132">-0.005958571 0.000019285 0.000091436 0.000171166 0.000370875 0.000434302 0.000603417 0.000722813 0.001296311 0.001483736 0.001968536 0.002348911 0.003099246 0.003689178 0.004291288 0.004742329 0.005587773 0.006053030 0.006891531 0.007814025 0.010007950 0.010078556 0.011822218 0.015594630 0.016419276 0.019584797 0.021958186 0.024284435 0.026256284 0.029297048 0.031515789 0.032906084 0.033595634 0.034137522 0.040170138 0.041540797 0.044256359 0.047759358 0.047838862 0.050274834 0.050567634 0.050827131 0.051411214 0.051665876 0.053526506 0.055941838 0.057017353 0.058238309 0.059904777 0.061061985 0.066640699 0.070972350 0.073970615 0.075506844 0.076330778 0.077151933 0.078487724 0.081245866 0.083012025 0.088221363 0.092305549 0.094334295 0.098416033 0.103294150 0.108011009 0.112992958 0.113857860 0.114153200 0.114905405 0.119781986 0.131767532 0.135469125 0.138929795 0.140004487 0.152812160 0.155380790 0.160485419 0.161291440 0.172489806 0.175353843 0.177481625 0.182851023 0.186542522 0.202764457 0.211316384 0.216130461 0.218366254 0.237814375 0.249370950 0.258720254 0.301855624 0.317505470 0.342480215 0.377099808 0.401278118 0.458871981 0.498415704 0.517145808 0.554858004 0.598880392 0.618191249 0.643694964 0.677567200 0.731550874 0.737016897 0.754285459 0.758897941 0.764726407 0.776110958 0.782256214 0.783101264 0.785743307 0.791580898 0.795470048 0.808344853 0.818553918 0.819668654 0.825712929 0.844463365 0.847317009 0.852795043 0.857239569 0.892561105 0.894566843 0.899793593 0.908373747 0.915330615 0.918520916 0.920913573 0.971661225 1.348402419 1.433580926</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="-1.7476887" y3="-1.18821276" z3="1.84873657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.62177484" y3="-1.86465288" z3="1.85628056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.86987998" y3="-1.7777196" z3="1.52566403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.93483986" y3="-0.41437238" z3="1.07992108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.53696984" y3="-0.56321271" z3="3.22608583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.63659076" y3="0.08225789" z3="3.20401587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.34533148" y3="-1.35656937" z3="3.96866379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.73594822" y3="0.25400085" z3="3.70765774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.6185202" y3="-0.40810939" z3="3.74542027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.95277874" y3="1.0547945" z3="2.97198158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.5417174" y3="0.86575601" z3="5.09055988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.37207383" y3="1.56202421" z3="5.32881547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.62017326" y3="1.47764068" z3="5.1184633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.51991643" y3="-0.17015834" z3="6.22337402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89111831" y3="-0.63025816" z3="8.6373978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.43092325" y3="-1.57039923" z3="8.42246971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.32591942" y3="-0.23008396" z3="9.58079765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.40878435" y3="-0.94000119" z3="8.91812471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.33271417" y3="-1.61416068" z3="9.79563646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.10123148" y3="-0.00186518" z3="9.21374823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.35499521" y3="-1.54507822" z3="7.73528583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.4056383" y3="-1.72492586" z3="8.04517344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.38518231" y3="-0.79770983" z3="6.92184993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.23784105" y3="-2.84016797" z3="7.16853511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.4042823" y3="-3.17903794" z3="6.33274872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22895169" y3="-2.61793383" z3="6.73175778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.36074914" y3="-3.96904742" z3="8.19098026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.09453729" y3="-3.71958274" z3="8.97770295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.70019403" y3="-4.90551344" z3="7.71230895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.60687607" y3="-4.17520672" z3="8.68949929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.95740182" y3="-1.32248735" z3="5.98681959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.13171955" y3="0.30924543" z3="7.49045623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.61037802" y3="1.27466148" z3="7.52152358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.25031878" y3="1.17826211" z3="7.22061556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.7206178" y3="2.10453774" z3="6.9468517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.28582234" y3="1.42357903" z3="7.52458476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29950874" y3="0.54719109" z3="6.31434807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.49612147" y3="0.45287766" z3="8.33406358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52734912" y3="1.06358313" z3="9.25865902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.01959147" y3="-0.49240048" z3="8.57565191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.0339483" y3="0.1306606" z3="7.98382996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.98019933" y3="-0.37273499" z3="7.0009173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.62679013" y3="-0.58216049" z3="8.72047732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.16161773" y3="1.37806785" z3="7.97042934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.36470075" y3="2.31440668" z3="7.19546765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.64015292" y3="1.57067237" z3="8.94353589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7477,-1.1882,1.8487;-2.6218,-1.8647,1.8563;-.8699,-1.7777,1.5257;-1.9348,-.4144,1.0799;-1.537,-.5632,3.2261;-.6366,.0823,3.204;-1.3453,-1.3566,3.9687;-2.7359,.254,3.7077;-3.6185,-.4081,3.7454;-2.9528,1.0548,2.972;-2.5417,.8658,5.0906;-3.3721,1.562,5.3288;-1.6202,1.4776,5.1185;-2.5199,-.1702,6.2234;-1.8911,-.6303,8.6374;-2.4309,-1.5704,8.4225;-2.3259,-.2301,9.5808;-.4088,-.94,8.9181;-.3327,-1.6142,9.7956;.1012,-.0019,9.2137;.355,-1.5451,7.7353;1.4056,-1.7249,8.0452;.3852,-.7977,6.9218;-.2378,-2.8402,7.1685;.4043,-3.179,6.3327;-1.229,-2.6179,6.7318;-.3607,-3.969,8.191;-1.0945,-3.7196,8.9777;-.7002,-4.9055,7.7123;.6069,-4.1752,8.6895;-2.9574,-1.3225,5.9868;-2.1317,.3092,7.4905;-1.6104,1.2747,7.5215;-7.2503,1.1783,7.2206;-6.7206,2.1045,6.9469;-8.2858,1.4236,7.5246;-7.2995,.5472,6.3143;-6.4961,.4529,8.3341;-6.5273,1.0636,9.2587;-7.0196,-.4924,8.5757;-5.0339,.1307,7.9838;-4.9802,-.3727,7.0009;-4.6268,-.5822,8.7205;-4.1616,1.3781,7.9704;-4.3647,2.3144,7.1955;-3.6402,1.5707,8.9435;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729085508824</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">0.001003393173 0.000133750361 0.024136383936 0.008512987741</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="132">-0.006202012 0.000081806 0.000113991 0.000178042 0.000374476 0.000455304 0.000604278 0.000761227 0.001310109 0.001482175 0.002008959 0.002362126 0.003101151 0.003703557 0.004315264 0.004744079 0.005588061 0.006057597 0.006893220 0.007816608 0.010027812 0.010081658 0.011822239 0.015600204 0.016421327 0.019586867 0.021958570 0.024283814 0.026256801 0.029299455 0.031517189 0.032907129 0.033597735 0.034137369 0.040170215 0.041540697 0.044256989 0.047759476 0.047838796 0.050274925 0.050567615 0.050827078 0.051411017 0.051665480 0.053526371 0.055941023 0.057017531 0.058237810 0.059904605 0.061062385 0.066640758 0.070972422 0.073970461 0.075507765 0.076332136 0.077156269 0.078487790 0.081245817 0.083011509 0.088225016 0.092305888 0.094334267 0.098416041 0.103294931 0.108011053 0.112992980 0.113857737 0.114153317 0.114905238 0.119781976 0.131767883 0.135469229 0.138929876 0.140004882 0.152812214 0.155381715 0.160487079 0.161291282 0.172490470 0.175353540 0.177481365 0.182850843 0.186542150 0.202762857 0.211314520 0.216134308 0.218369416 0.237813719 0.249364469 0.258719566 0.301855536 0.317505293 0.342479839 0.377099158 0.401277944 0.458871893 0.498415293 0.517145609 0.554857930 0.598880740 0.618193450 0.643695986 0.677567043 0.731556563 0.737016863 0.754285512 0.758897930 0.764726302 0.776110954 0.782255298 0.783101241 0.785743344 0.791580882 0.795470503 0.808346085 0.818553878 0.819668520 0.825712972 0.844463363 0.847316903 0.852795303 0.857239305 0.892561246 0.894566781 0.899794152 0.908374533 0.915331039 0.918520804 0.920913510 0.971662197 1.348446433 1.433584738</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="-1.73591205" y3="-1.19276093" z3="1.85897364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.60679685" y3="-1.87331738" z3="1.8676242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.85450992" y3="-1.77969321" z3="1.54105792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.92470542" y3="-0.42350143" z3="1.08599334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.53150215" y3="-0.56034271" z3="3.23385133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.63412215" y3="0.08926741" z3="3.21106833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.33755141" y3="-1.34964501" z3="3.98019075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.73532789" y3="0.25337877" z3="3.70935471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.61541858" y3="-0.41201752" z3="3.74630291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.95304217" y3="1.05149829" z3="2.97114832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.54702008" y3="0.86858718" z3="5.09146551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.38090144" y3="1.56107195" z3="5.32838765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.62847405" y3="1.4846248" z3="5.12065453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.52369256" y3="-0.16538624" z3="6.22515589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89096445" y3="-0.62365258" z3="8.63835276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.43410126" y3="-1.56270192" z3="8.42750957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.31914831" y3="-0.22153368" z3="9.58383678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.40779833" y3="-0.93657521" z3="8.91017528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.32846214" y3="-1.61034593" z3="9.7875935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.10609088" y3="0.00045417" z3="9.20233151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.34794157" y3="-1.54442656" z3="7.72351256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.39915069" y3="-1.72826611" z3="8.0286608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.37770273" y3="-0.79717252" z3="6.91005131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.25238775" y3="-2.83690281" z3="7.15886075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.38556851" y3="-3.17856872" z3="6.32097911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.24389602" y3="-2.61015517" z3="6.72547506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.377571" y3="-3.96526317" z3="8.18136614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.10701354" y3="-3.71200925" z3="8.9709418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.72433041" y3="-4.89932615" z3="7.70344824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.59058948" y3="-4.17738" z3="8.67607705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.96110529" y3="-1.31789763" z3="5.99076969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.13682719" y3="0.3160544" z3="7.49246994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.6127938" y3="1.28020778" z3="7.52096933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.24060956" y3="1.16606278" z3="7.21484137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.71436076" y3="2.09391355" z3="6.9405113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.27993996" y3="1.40626339" z3="7.5094103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27854143" y3="0.53007617" z3="6.31150376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.49056666" y3="0.45103952" z3="8.33782895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52640791" y3="1.06948578" z3="9.2570055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.01395268" y3="-0.49274113" z3="8.58504949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.02702517" y3="0.12712379" z3="7.99646648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.96964465" y3="-0.38583893" z3="7.01859754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.62260615" y3="-0.5787919" z3="8.74148277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.15434156" y3="1.37483303" z3="7.97459826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.36343125" y3="2.30931275" z3="7.19803155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.6342087" y3="1.57341447" z3="8.94795076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7359,-1.1928,1.859;-2.6068,-1.8733,1.8676;-.8545,-1.7797,1.5411;-1.9247,-.4235,1.086;-1.5315,-.5603,3.2339;-.6341,.0893,3.2111;-1.3376,-1.3496,3.9802;-2.7353,.2534,3.7094;-3.6154,-.412,3.7463;-2.953,1.0515,2.9711;-2.547,.8686,5.0915;-3.3809,1.5611,5.3284;-1.6285,1.4846,5.1207;-2.5237,-.1654,6.2252;-1.891,-.6237,8.6384;-2.4341,-1.5627,8.4275;-2.3191,-.2215,9.5838;-.4078,-.9366,8.9102;-.3285,-1.6103,9.7876;.1061,.0005,9.2023;.3479,-1.5444,7.7235;1.3992,-1.7283,8.0287;.3777,-.7972,6.9101;-.2524,-2.8369,7.1589;.3856,-3.1786,6.321;-1.2439,-2.6102,6.7255;-.3776,-3.9653,8.1814;-1.107,-3.712,8.9709;-.7243,-4.8993,7.7034;.5906,-4.1774,8.6761;-2.9611,-1.3179,5.9908;-2.1368,.3161,7.4925;-1.6128,1.2802,7.521;-7.2406,1.1661,7.2148;-6.7144,2.0939,6.9405;-8.2799,1.4063,7.5094;-7.2785,.5301,6.3115;-6.4906,.451,8.3378;-6.5264,1.0695,9.257;-7.014,-.4927,8.585;-5.027,.1271,7.9965;-4.9696,-.3858,7.0186;-4.6226,-.5788,8.7415;-4.1543,1.3748,7.9746;-4.3634,2.3093,7.198;-3.6342,1.5734,8.948;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729117609146</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">0.000350035146 0.000069584588 0.022414065351 0.008509161566</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="132">-0.006182715 0.000086250 0.000121288 0.000178795 0.000373309 0.000452931 0.000606452 0.000765118 0.001309432 0.001484972 0.002007901 0.002361997 0.003101154 0.003702513 0.004316521 0.004745119 0.005587935 0.006057065 0.006894033 0.007816034 0.010025591 0.010081054 0.011822698 0.015599891 0.016422144 0.019587721 0.021958722 0.024284409 0.026256633 0.029299432 0.031517101 0.032906984 0.033598101 0.034137037 0.040170171 0.041540632 0.044256395 0.047759392 0.047838745 0.050274612 0.050567218 0.050827062 0.051410993 0.051665229 0.053526368 0.055939589 0.057016910 0.058237506 0.059904258 0.061062094 0.066640679 0.070972613 0.073970164 0.075505840 0.076331472 0.077154433 0.078487244 0.081245798 0.083011119 0.088224659 0.092305786 0.094334199 0.098415946 0.103294677 0.108010920 0.112992935 0.113857687 0.114153308 0.114905061 0.119781950 0.131767825 0.135469236 0.138929277 0.140004832 0.152812131 0.155381480 0.160486697 0.161291530 0.172490714 0.175353497 0.177481468 0.182850613 0.186541862 0.202761967 0.211313368 0.216134218 0.218368520 0.237813876 0.249362621 0.258719463 0.301855899 0.317505167 0.342480028 0.377099092 0.401278034 0.458872031 0.498417270 0.517145622 0.554857902 0.598880846 0.618192952 0.643695936 0.677566753 0.731556500 0.737016876 0.754285576 0.758897918 0.764726631 0.776113537 0.782255920 0.783101444 0.785743305 0.791580928 0.795470702 0.808346133 0.818553892 0.819669581 0.825712994 0.844463345 0.847317094 0.852795362 0.857239215 0.892561146 0.894566967 0.899798905 0.908375050 0.915331179 0.918520846 0.920913439 0.971662760 1.348445939 1.433585052</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="-1.72325433" y3="-1.19603844" z3="1.86932392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.59050432" y3="-1.88121257" z3="1.87927307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.83800115" y3="-1.77974394" z3="1.55622886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.91434115" y3="-0.43142032" z3="1.09233143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.52528954" y3="-0.55626383" z3="3.24169404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.63102271" y3="0.09759574" z3="3.21816836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.32898931" y3="-1.34145052" z3="3.99179064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.7341285" y3="0.25368105" z3="3.71104316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.61158167" y3="-0.41522328" z3="3.74694034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.95266286" y3="1.04919505" z3="2.9703236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.55226393" y3="0.87218484" z3="5.09251294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.38979116" y3="1.56103206" z3="5.32775698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.63660371" y3="1.49239718" z3="5.12342097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.52781439" y3="-0.16023451" z3="6.22698949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88994819" y3="-0.61781849" z3="8.63899742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.43656767" y3="-1.55569523" z3="8.43220532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.31099891" y3="-0.21410323" z3="9.58687563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.40572794" y3="-0.93443819" z3="8.90123971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.32275677" y3="-1.60782347" z3="9.77869968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.11264214" y3="0.0013921" z3="9.18944281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.34116303" y3="-1.54547824" z3="7.71052725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.39341464" y3="-1.73277482" z3="8.01002897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.36932772" y3="-0.79874531" z3="6.89642817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.26677234" y3="-2.83604286" z3="7.14965589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.36598972" y3="-3.18071941" z3="6.30905465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.25929041" y3="-2.60553565" z3="6.72071101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.39221632" y3="-3.96330537" z3="8.17328349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.1165076" y3="-3.70623667" z3="8.96637389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.74615978" y3="-4.89564969" z3="7.69730993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.57725392" y3="-4.18024373" z3="8.66326146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.96552814" y3="-1.31272574" z3="5.9942612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.14130345" y3="0.3225653" z3="7.49458176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.61470847" y3="1.28540469" z3="7.52080927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.23350867" y3="1.15241976" z3="7.20851522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.7087512" y3="2.07896732" z3="6.92793122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.27481553" y3="1.39198836" z3="7.49522465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.26462971" y3="0.50766211" z3="6.3115243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.48681046" y3="0.45085189" z3="8.34229749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52751129" y3="1.07927408" z3="9.25461994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.00957478" y3="-0.49137159" z3="8.59760873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.02153362" y3="0.12561719" z3="8.00979114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.96023748" y3="-0.39734046" z3="7.03738118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.61947727" y3="-0.57244703" z3="8.76356889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.14888905" y3="1.37383123" z3="7.97835638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.363341" y3="2.30517499" z3="7.19852169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.62994521" y3="1.57930385" z3="8.95100208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7233,-1.196,1.8693;-2.5905,-1.8812,1.8793;-.838,-1.7797,1.5562;-1.9143,-.4314,1.0923;-1.5253,-.5563,3.2417;-.631,.0976,3.2182;-1.329,-1.3415,3.9918;-2.7341,.2537,3.711;-3.6116,-.4152,3.7469;-2.9527,1.0492,2.9703;-2.5523,.8722,5.0925;-3.3898,1.561,5.3278;-1.6366,1.4924,5.1234;-2.5278,-.1602,6.227;-1.8899,-.6178,8.639;-2.4366,-1.5557,8.4322;-2.311,-.2141,9.5869;-.4057,-.9344,8.9012;-.3228,-1.6078,9.7787;.1126,.0014,9.1894;.3412,-1.5455,7.7105;1.3934,-1.7328,8.01;.3693,-.7987,6.8964;-.2668,-2.836,7.1497;.366,-3.1807,6.3091;-1.2593,-2.6055,6.7207;-.3922,-3.9633,8.1733;-1.1165,-3.7062,8.9664;-.7462,-4.8956,7.6973;.5773,-4.1802,8.6633;-2.9655,-1.3127,5.9943;-2.1413,.3226,7.4946;-1.6147,1.2854,7.5208;-7.2335,1.1524,7.2085;-6.7088,2.079,6.9279;-8.2748,1.392,7.4952;-7.2646,.5077,6.3115;-6.4868,.4509,8.3423;-6.5275,1.0793,9.2546;-7.0096,-.4914,8.5976;-5.0215,.1256,8.0098;-4.9602,-.3973,7.0374;-4.6195,-.5724,8.7636;-4.1489,1.3738,7.9784;-4.3633,2.3052,7.1985;-3.6299,1.5793,8.951;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729142142683</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">0.000381398861 0.000075961093 0.024532133174 0.008508850611</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="132">-0.006186884 0.000086252 0.000109769 0.000173255 0.000373009 0.000459489 0.000606993 0.000767993 0.001311148 0.001489639 0.002007593 0.002362994 0.003101223 0.003706724 0.004316400 0.004745048 0.005588210 0.006056688 0.006893979 0.007816321 0.010025144 0.010081552 0.011822657 0.015600207 0.016422049 0.019587912 0.021958524 0.024284193 0.026256583 0.029299401 0.031517092 0.032907035 0.033598107 0.034136943 0.040170195 0.041540755 0.044256186 0.047759192 0.047838872 0.050274678 0.050566813 0.050827046 0.051410961 0.051665089 0.053525978 0.055939218 0.057016762 0.058236830 0.059903243 0.061062011 0.066640637 0.070972628 0.073969858 0.075505717 0.076331461 0.077155351 0.078486915 0.081245517 0.083010587 0.088225152 0.092305850 0.094334250 0.098415883 0.103294656 0.108010851 0.112992907 0.113857542 0.114153317 0.114904879 0.119781961 0.131768005 0.135469290 0.138928939 0.140004268 0.152812006 0.155381381 0.160487368 0.161291380 0.172491480 0.175354363 0.177481317 0.182850341 0.186541501 0.202761472 0.211312221 0.216133964 0.218368183 0.237814435 0.249361252 0.258719437 0.301855816 0.317505168 0.342480158 0.377099191 0.401278239 0.458872239 0.498424275 0.517145642 0.554857861 0.598880860 0.618193681 0.643695953 0.677566399 0.731558443 0.737017055 0.754285569 0.758897899 0.764726598 0.776113158 0.782257939 0.783101385 0.785743256 0.791580938 0.795470527 0.808346101 0.818553906 0.819669653 0.825712976 0.844463436 0.847317245 0.852795356 0.857239091 0.892561028 0.894566958 0.899798451 0.908375107 0.915331047 0.918520847 0.920913359 0.971663252 1.348445519 1.433585165</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="-1.70994274" y3="-1.19775059" z3="1.87895376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.5738228" y3="-1.88713404" z3="1.8894303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.82093928" y3="-1.77836984" z3="1.57076399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.90259172" y3="-0.43729839" z3="1.09829573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.5188949" y3="-0.5514987" z3="3.24922885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.62736435" y3="0.10606573" z3="3.22579216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.32117696" y3="-1.33301735" z3="4.00281508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.73250468" y3="0.25508884" z3="3.71216459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.60768291" y3="-0.41680779" z3="3.74635393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.95100986" y3="1.04844924" z3="2.96920537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.5573627" y3="0.87604593" z3="5.09334151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.39808197" y3="1.56175358" z3="5.32659773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.6441547" y3="1.49959678" z3="5.12663714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.53302456" y3="-0.15539999" z3="6.22819003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88896388" y3="-0.61353259" z3="8.63851323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.43899276" y3="-1.55019642" z3="8.43552566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.30304583" y3="-0.20834706" z3="9.58872561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.40381347" y3="-0.93348656" z3="8.89119629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.31672137" y3="-1.60596169" z3="9.76893786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.11865667" y3="0.00143035" z3="9.1748094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.33403559" y3="-1.54791578" z3="7.69655477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.38774966" y3="-1.73679678" z3="7.98961467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.35868136" y3="-0.80258907" z3="6.88104351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.27995989" y3="-2.83803446" z3="7.14141488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.34755916" y3="-3.18579494" z3="6.29816854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.27392124" y3="-2.6057263" z3="6.71713569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.40344921" y3="-3.9631238" z3="8.16760718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.12286057" y3="-3.70262074" z3="8.96398171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.76278049" y3="-4.89501269" z3="7.69497745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.56776244" y3="-4.18230882" z3="8.65290599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.97303089" y3="-1.30716744" z3="5.99672819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.14522484" y3="0.32770021" z3="7.49568611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.61582088" y3="1.28906195" z3="7.51990587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.22819447" y3="1.13828968" z3="7.2020804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.70620647" y3="2.06487117" z3="6.91495253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.27322553" y3="1.37498214" z3="7.47974934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.24971013" y3="0.48312998" z3="6.31165728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.48450428" y3="0.45307919" z3="8.3478941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52980433" y3="1.09328917" z3="9.25183778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.00650252" y3="-0.48682024" z3="8.61338759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.01761081" y3="0.12625158" z3="8.02469042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.95237651" y3="-0.40786569" z3="7.05847778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.61754815" y3="-0.56274169" z3="8.78802078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.14538294" y3="1.37494486" z3="7.9821589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.36542596" y3="2.30257906" z3="7.19879634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.62478213" y3="1.58716624" z3="8.95298224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7099,-1.1978,1.879;-2.5738,-1.8871,1.8894;-.8209,-1.7784,1.5708;-1.9026,-.4373,1.0983;-1.5189,-.5515,3.2492;-.6274,.1061,3.2258;-1.3212,-1.333,4.0028;-2.7325,.2551,3.7122;-3.6077,-.4168,3.7464;-2.951,1.0484,2.9692;-2.5574,.876,5.0933;-3.3981,1.5618,5.3266;-1.6442,1.4996,5.1266;-2.533,-.1554,6.2282;-1.889,-.6135,8.6385;-2.439,-1.5502,8.4355;-2.303,-.2083,9.5887;-.4038,-.9335,8.8912;-.3167,-1.606,9.7689;.1187,.0014,9.1748;.334,-1.5479,7.6966;1.3877,-1.7368,7.9896;.3587,-.8026,6.881;-.28,-2.838,7.1414;.3476,-3.1858,6.2982;-1.2739,-2.6057,6.7171;-.4034,-3.9631,8.1676;-1.1229,-3.7026,8.964;-.7628,-4.895,7.695;.5678,-4.1823,8.6529;-2.973,-1.3072,5.9967;-2.1452,.3277,7.4957;-1.6158,1.2891,7.5199;-7.2282,1.1383,7.2021;-6.7062,2.0649,6.915;-8.2732,1.375,7.4797;-7.2497,.4831,6.3117;-6.4845,.4531,8.3479;-6.5298,1.0933,9.2518;-7.0065,-.4868,8.6134;-5.0176,.1263,8.0247;-4.9524,-.4079,7.0585;-4.6175,-.5627,8.788;-4.1454,1.3749,7.9822;-4.3654,2.3026,7.1988;-3.6248,1.5872,8.953;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729161205711</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">0.000434405330 0.000090590993 0.028303490855 0.008514031288</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="132">-0.006186641 0.000040916 0.000106532 0.000172683 0.000378051 0.000454544 0.000609238 0.000773564 0.001312750 0.001524362 0.002008834 0.002365256 0.003101273 0.003719511 0.004316592 0.004746910 0.005588231 0.006056900 0.006894378 0.007816383 0.010026297 0.010081426 0.011822615 0.015600115 0.016421939 0.019587665 0.021958486 0.024284051 0.026256690 0.029299522 0.031517194 0.032907013 0.033598474 0.034136913 0.040170187 0.041540690 0.044256195 0.047759221 0.047838794 0.050274573 0.050566526 0.050827024 0.051410921 0.051664917 0.053525783 0.055939161 0.057016736 0.058236045 0.059900318 0.061061925 0.066640545 0.070972584 0.073969466 0.075505616 0.076331189 0.077155115 0.078486623 0.081245327 0.083010262 0.088225054 0.092305937 0.094334199 0.098415733 0.103294553 0.108010759 0.112992885 0.113857360 0.114153307 0.114904773 0.119781932 0.131768104 0.135469425 0.138928710 0.140004394 0.152811998 0.155381404 0.160487439 0.161291367 0.172490960 0.175355119 0.177481381 0.182849956 0.186541026 0.202766459 0.211311616 0.216133445 0.218368728 0.237816579 0.249371525 0.258719395 0.301855811 0.317505278 0.342480327 0.377104442 0.401279000 0.458872266 0.498432488 0.517145908 0.554857816 0.598881008 0.618193502 0.643696015 0.677566072 0.731559888 0.737017174 0.754285796 0.758897884 0.764726651 0.776117189 0.782259021 0.783101326 0.785743198 0.791580950 0.795470355 0.808346062 0.818553858 0.819669684 0.825712957 0.844463542 0.847317421 0.852795356 0.857238957 0.892561059 0.894567256 0.899801073 0.908376581 0.915331159 0.918520865 0.920913267 0.971664326 1.348446282 1.433586177</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="-1.69388563" y3="-1.19906941" z3="1.88838419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.55423286" y3="-1.8928732" z3="1.89818643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.80067179" y3="-1.77623752" z3="1.58579194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.88746445" y3="-0.44252433" z3="1.10418143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.51136999" y3="-0.54681026" z3="3.25699913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.62287102" y3="0.11491943" z3="3.23478014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.3125914" y3="-1.32482141" z3="4.01399664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.7306085" y3="0.25564539" z3="3.71261756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.60302592" y3="-0.41997969" z3="3.74485531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.94937554" y3="1.0464879" z3="2.9670277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.56338223" y3="0.87976795" z3="5.09339339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.40828911" y3="1.56155323" z3="5.32379126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.65339014" y3="1.50800391" z3="5.12923661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.53827343" y3="-0.1504756" z3="6.2289843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88774524" y3="-0.60895654" z3="8.63752239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.44127498" y3="-1.544357" z3="8.43831828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.29515228" y3="-0.20212399" z3="9.58982916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.40187396" y3="-0.9326299" z3="8.88139862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.31136309" y3="-1.60431059" z3="9.75942849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.1248572" y3="0.00121833" z3="9.16073582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.32745339" y3="-1.5506503" z3="7.68334597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.38245004" y3="-1.74176881" z3="7.9707188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.3494286" y3="-0.80645978" z3="6.86655813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.2929455" y3="-2.84012502" z3="7.13339479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.3291803" y3="-3.19081424" z3="6.28735338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.28845482" y3="-2.60547271" z3="6.71389441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.41436721" y3="-3.96359069" z3="8.16171455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.12836198" y3="-3.69956308" z3="8.96185028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.77983787" y3="-4.89484301" z3="7.69216497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.55894032" y3="-4.18576882" z3="8.6417892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.98040253" y3="-1.30156196" z3="5.99923705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.14842194" y3="0.33290012" z3="7.49603483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.61645936" y3="1.29295429" z3="7.51820852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.22551971" y3="1.12390846" z3="7.19852159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.70035297" y3="2.04264418" z3="6.89479376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.26727607" y3="1.37009495" z3="7.47453073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.25269506" y3="0.45482648" z3="6.32007909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.48237305" y3="0.45519212" z3="8.35430836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52983856" y3="1.10741659" z3="9.24937574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.00303894" y3="-0.48209381" z3="8.63192169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.01453877" y3="0.1274147" z3="8.03692795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.94666815" y3="-0.41513353" z3="7.0757574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.61537056" y3="-0.55415104" z3="8.80714142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.14295455" y3="1.37674141" z3="7.9852286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.36821277" y3="2.3015604" z3="7.19945903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.62134674" y3="1.59437261" z3="8.95411922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6939,-1.1991,1.8884;-2.5542,-1.8929,1.8982;-.8007,-1.7762,1.5858;-1.8875,-.4425,1.1042;-1.5114,-.5468,3.257;-.6229,.1149,3.2348;-1.3126,-1.3248,4.014;-2.7306,.2556,3.7126;-3.603,-.42,3.7449;-2.9494,1.0465,2.967;-2.5634,.8798,5.0934;-3.4083,1.5616,5.3238;-1.6534,1.508,5.1292;-2.5383,-.1505,6.229;-1.8877,-.609,8.6375;-2.4413,-1.5444,8.4383;-2.2952,-.2021,9.5898;-.4019,-.9326,8.8814;-.3114,-1.6043,9.7594;.1249,.0012,9.1607;.3275,-1.5507,7.6833;1.3825,-1.7418,7.9707;.3494,-.8065,6.8666;-.2929,-2.8401,7.1334;.3292,-3.1908,6.2874;-1.2885,-2.6055,6.7139;-.4144,-3.9636,8.1617;-1.1284,-3.6996,8.9619;-.7798,-4.8948,7.6922;.5589,-4.1858,8.6418;-2.9804,-1.3016,5.9992;-2.1484,.3329,7.496;-1.6165,1.293,7.5182;-7.2255,1.1239,7.1985;-6.7004,2.0426,6.8948;-8.2673,1.3701,7.4745;-7.2527,.4548,6.3201;-6.4824,.4552,8.3543;-6.5298,1.1074,9.2494;-7.003,-.4821,8.6319;-5.0145,.1274,8.0369;-4.9467,-.4151,7.0758;-4.6154,-.5542,8.8071;-4.143,1.3767,7.9852;-4.3682,2.3016,7.1995;-3.6213,1.5944,8.9541;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729174853880</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">0.000972823134 0.000185644126 0.027280950028 0.008507634454</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="132">-0.006186257 -0.000085828 0.000107462 0.000169810 0.000376728 0.000464146 0.000610699 0.000774662 0.001314675 0.001653732 0.002016258 0.002368639 0.003101206 0.003765441 0.004321684 0.004755918 0.005588346 0.006056887 0.006895233 0.007816372 0.010029127 0.010081221 0.011822772 0.015600965 0.016421851 0.019587570 0.021959241 0.024283892 0.026256634 0.029299655 0.031517243 0.032907109 0.033600441 0.034136823 0.040170182 0.041540702 0.044256119 0.047760480 0.047839027 0.050274610 0.050566142 0.050827011 0.051410860 0.051664693 0.053526726 0.055939404 0.057016655 0.058235259 0.059897200 0.061061464 0.066640459 0.070974136 0.073969614 0.075509216 0.076330883 0.077154429 0.078486691 0.081245533 0.083012008 0.088225018 0.092305971 0.094334162 0.098416705 0.103294361 0.108010522 0.112993003 0.113858316 0.114153427 0.114904570 0.119781928 0.131768933 0.135472498 0.138928575 0.140011792 0.152811916 0.155381707 0.160492983 0.161291467 0.172492991 0.175366455 0.177481545 0.182849594 0.186540359 0.202784958 0.211311888 0.216132350 0.218372478 0.237815238 0.249389231 0.258720819 0.301856688 0.317505796 0.342480432 0.377154164 0.401283160 0.458872895 0.498497876 0.517146396 0.554857738 0.598881273 0.618219384 0.643697230 0.677565709 0.731579931 0.737018156 0.754286282 0.758897913 0.764726720 0.776120167 0.782317053 0.783101683 0.785743171 0.791580953 0.795471015 0.808346178 0.818554161 0.819677325 0.825712922 0.844471513 0.847317747 0.852795686 0.857238794 0.892560885 0.894567482 0.899805764 0.908376902 0.915331390 0.918520762 0.920913256 0.971664344 1.348445713 1.433586020</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="-1.68214482" y3="-1.19853431" z3="1.8956221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.54048168" y3="-1.89471552" z3="1.90402304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.78635947" y3="-1.77364601" z3="1.59724515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.8750887" y3="-0.44417624" z3="1.10928339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.50615447" y3="-0.54315142" z3="3.26336301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.61920738" y3="0.12056102" z3="3.24287872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.30802912" y3="-1.31921133" z3="4.02248939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.72867834" y3="0.25721437" z3="3.71329093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.59979431" y3="-0.41998361" z3="3.74347961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.94615586" y3="1.04665482" z3="2.96601031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.56744928" y3="0.88278247" z3="5.09389844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.41454754" y3="1.5622527" z3="5.32217059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.65924945" y3="1.5129752" z3="5.13218058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.54378771" y3="-0.146367" z3="6.22989554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88775389" y3="-0.60536981" z3="8.63671109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.44470658" y3="-1.53943626" z3="8.44105563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.28849505" y3="-0.1970785" z3="9.59110267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.40122675" y3="-0.93236873" z3="8.8715639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.30672505" y3="-1.60320053" z3="9.74978854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.12933335" y3="0.00057214" z3="9.14646745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.31925757" y3="-1.55348061" z3="7.6697557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.37587344" y3="-1.7448976" z3="7.95037545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.33654684" y3="-0.81112852" z3="6.85125457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.30573216" y3="-2.84342436" z3="7.12655733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.31112367" y3="-3.19670494" z3="6.27776652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.30314648" y3="-2.60855629" z3="6.71215043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.42260331" y3="-3.96418848" z3="8.15823179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.13268171" y3="-3.69825683" z3="8.96104422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.79021056" y3="-4.89633721" z3="7.69286786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.55263293" y3="-4.18519861" z3="8.63422203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.98908139" y3="-1.29639883" z3="6.00175333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.15241083" y3="0.33731337" z3="7.49663992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.61663586" y3="1.29529228" z3="7.51657829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.21990567" y3="1.10957956" z3="7.19171806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.70080418" y3="2.03278736" z3="6.8867117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.27080331" y3="1.34525866" z3="7.45430091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.2282098" y3="0.43056085" z3="6.31735766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.48027414" y3="0.45906135" z3="8.36027301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53366651" y3="1.12340841" z3="9.24651295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.00013036" y3="-0.47570124" z3="8.64777178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.0103817" y3="0.12969359" z3="8.05346654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.93801297" y3="-0.42556652" z3="7.09923042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.61335303" y3="-0.54160841" z3="8.83442237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13925587" y3="1.37920118" z3="7.9893277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.37077525" y3="2.29985161" z3="7.19968322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.61462608" y3="1.60412302" z3="8.95539442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6821,-1.1985,1.8956;-2.5405,-1.8947,1.904;-.7864,-1.7736,1.5972;-1.8751,-.4442,1.1093;-1.5062,-.5432,3.2634;-.6192,.1206,3.2429;-1.308,-1.3192,4.0225;-2.7287,.2572,3.7133;-3.5998,-.42,3.7435;-2.9462,1.0467,2.966;-2.5674,.8828,5.0939;-3.4145,1.5623,5.3222;-1.6592,1.513,5.1322;-2.5438,-.1464,6.2299;-1.8878,-.6054,8.6367;-2.4447,-1.5394,8.4411;-2.2885,-.1971,9.5911;-.4012,-.9324,8.8716;-.3067,-1.6032,9.7498;.1293,.0006,9.1465;.3193,-1.5535,7.6698;1.3759,-1.7449,7.9504;.3365,-.8111,6.8513;-.3057,-2.8434,7.1266;.3111,-3.1967,6.2778;-1.3031,-2.6086,6.7122;-.4226,-3.9642,8.1582;-1.1327,-3.6983,8.961;-.7902,-4.8963,7.6929;.5526,-4.1852,8.6342;-2.9891,-1.2964,6.0018;-2.1524,.3373,7.4966;-1.6166,1.2953,7.5166;-7.2199,1.1096,7.1917;-6.7008,2.0328,6.8867;-8.2708,1.3453,7.4543;-7.2282,.4306,6.3174;-6.4803,.4591,8.3603;-6.5337,1.1234,9.2465;-7.0001,-.4757,8.6478;-5.0104,.1297,8.0535;-4.938,-.4256,7.0992;-4.6134,-.5416,8.8344;-4.1393,1.3792,7.9893;-4.3708,2.2999,7.1997;-3.6146,1.6041,8.9554;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729181620554</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">0.001534340484 0.000335561665 0.026012378297 0.008516626055</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="132">-0.006189221 -0.000373742 0.000120355 0.000177252 0.000376943 0.000464990 0.000611376 0.000778023 0.001316309 0.001877834 0.002063653 0.002381947 0.003101268 0.003958658 0.004330528 0.004797047 0.005589212 0.006056968 0.006897376 0.007817212 0.010034133 0.010081118 0.011825677 0.015602448 0.016423727 0.019589771 0.021962954 0.024283923 0.026256620 0.029299567 0.031517242 0.032910467 0.033608476 0.034136912 0.040170182 0.041541006 0.044256061 0.047769288 0.047843237 0.050274998 0.050565857 0.050827126 0.051410777 0.051664468 0.053529060 0.055939329 0.057016609 0.058234933 0.059894990 0.061061665 0.066640530 0.070982410 0.073970950 0.075524295 0.076330628 0.077153608 0.078488697 0.081247939 0.083016967 0.088224932 0.092306092 0.094334249 0.098419537 0.103294217 0.108010355 0.112993133 0.113861977 0.114154002 0.114904409 0.119781991 0.131771364 0.135480963 0.138928430 0.140035613 0.152812128 0.155382359 0.160499979 0.161291354 0.172496948 0.175397232 0.177482222 0.182849086 0.186539727 0.202920524 0.211314414 0.216131436 0.218387162 0.237836182 0.249600294 0.258726160 0.301860188 0.317507070 0.342481558 0.377364359 0.401296570 0.458875149 0.498719101 0.517147727 0.554857815 0.598882182 0.618284118 0.643698990 0.677565490 0.731607072 0.737020278 0.754286987 0.758897914 0.764726825 0.776177828 0.782497355 0.783102079 0.785743115 0.791580945 0.795473352 0.808346160 0.818554855 0.819698243 0.825712923 0.844472166 0.847317901 0.852796400 0.857238732 0.892560814 0.894567480 0.899871813 0.908396591 0.915334522 0.918520788 0.920913535 0.971664848 1.348448284 1.433592307</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="-1.66583062" y3="-1.19890867" z3="1.90435888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.52135554" y3="-1.89869039" z3="1.91040415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.7660226" y3="-1.77122372" z3="1.61208592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.85811578" y3="-0.44747953" z3="1.11493725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.49916372" y3="-0.53892004" z3="3.27132048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.61487727" y3="0.12858535" z3="3.25351009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.3009527" y3="-1.31232726" z3="4.03330801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.72732061" y3="0.25758018" z3="3.71369913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.59586065" y3="-0.42323748" z3="3.74157544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.94479547" y3="1.04465527" z3="2.96378696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.5739979" y3="0.88638137" z3="5.09393143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.42553917" y3="1.56179263" z3="5.31948059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.66917898" y3="1.52175988" z3="5.13466811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.54915252" y3="-0.14155787" z3="6.23073453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88667136" y3="-0.60033612" z3="8.63603278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.44704196" y3="-1.53329133" z3="8.44472321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2803571" y3="-0.19018793" z3="9.59252012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.39933899" y3="-0.93064287" z3="8.86141066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.3007748" y3="-1.60014971" z3="9.74019899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.13536447" y3="0.00149647" z3="9.13114707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.31197181" y3="-1.55587672" z3="7.6561764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.37013052" y3="-1.74900685" z3="7.93036264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.3256377" y3="-0.81518818" z3="6.83596158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.31937119" y3="-2.8458039" z3="7.11960193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.29144072" y3="-3.20238034" z3="6.26773257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.31879946" y3="-2.60913432" z3="6.71071389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.43267721" y3="-3.96434589" z3="8.15420472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.1364576" y3="-3.69426035" z3="8.96150878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.80701374" y3="-4.89642603" z3="7.69292345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.54552646" y3="-4.1879928" z3="8.62387893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.99615612" y3="-1.2910217" z3="6.00436618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.15630073" y3="0.34270756" z3="7.49728591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.61832183" y3="1.29960148" z3="7.51501677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.21614657" y3="1.09599977" z3="7.18860513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.68979018" y3="2.00677498" z3="6.86395874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.2578386" y3="1.34860729" z3="7.45473062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.23986762" y3="0.40542775" z3="6.32793507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47780521" y3="0.45893816" z3="8.36470283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53289681" y3="1.13326253" z3="9.24264627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.99686893" y3="-0.47303838" z3="8.66278517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.00704507" y3="0.12941015" z3="8.06359384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.93185709" y3="-0.43243817" z3="7.11410341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.61132745" y3="-0.53525626" z3="8.85013026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13642038" y3="1.37950241" z3="7.99233684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.37265856" y3="2.29834884" z3="7.20155521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.61207238" y3="1.60874697" z3="8.95723728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6658,-1.1989,1.9044;-2.5214,-1.8987,1.9104;-.766,-1.7712,1.6121;-1.8581,-.4475,1.1149;-1.4992,-.5389,3.2713;-.6149,.1286,3.2535;-1.301,-1.3123,4.0333;-2.7273,.2576,3.7137;-3.5959,-.4232,3.7416;-2.9448,1.0447,2.9638;-2.574,.8864,5.0939;-3.4255,1.5618,5.3195;-1.6692,1.5218,5.1347;-2.5492,-.1416,6.2307;-1.8867,-.6003,8.636;-2.447,-1.5333,8.4447;-2.2804,-.1902,9.5925;-.3993,-.9306,8.8614;-.3008,-1.6001,9.7402;.1354,.0015,9.1311;.312,-1.5559,7.6562;1.3701,-1.749,7.9304;.3256,-.8152,6.836;-.3194,-2.8458,7.1196;.2914,-3.2024,6.2677;-1.3188,-2.6091,6.7107;-.4327,-3.9643,8.1542;-1.1365,-3.6943,8.9615;-.807,-4.8964,7.6929;.5455,-4.188,8.6239;-2.9962,-1.291,6.0044;-2.1563,.3427,7.4973;-1.6183,1.2996,7.515;-7.2161,1.096,7.1886;-6.6898,2.0068,6.864;-8.2578,1.3486,7.4547;-7.2399,.4054,6.3279;-6.4778,.4589,8.3647;-6.5329,1.1333,9.2426;-6.9969,-.473,8.6628;-5.007,.1294,8.0636;-4.9319,-.4324,7.1141;-4.6113,-.5353,8.8501;-4.1364,1.3795,7.9923;-4.3727,2.2983,7.2016;-3.6121,1.6087,8.9572;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729188383528</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">0.001818270371 0.000353892749 0.031279300440 0.008511435014</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="132">-0.006200819 -0.000350561 0.000123618 0.000178721 0.000381305 0.000465045 0.000612988 0.000778081 0.001316191 0.001927929 0.002125654 0.002394313 0.003101309 0.004163770 0.004366200 0.004904517 0.005592377 0.006057895 0.006900664 0.007818790 0.010043899 0.010081056 0.011835210 0.015605994 0.016430461 0.019596076 0.021969567 0.024284679 0.026256644 0.029299521 0.031517237 0.032920562 0.033631571 0.034138449 0.040170182 0.041541504 0.044256356 0.047789224 0.047869378 0.050276064 0.050565419 0.050827382 0.051410688 0.051664199 0.053534076 0.055939552 0.057016900 0.058233620 0.059894867 0.061061783 0.066640654 0.071008015 0.073977458 0.075563416 0.076330692 0.077156443 0.078493696 0.081252664 0.083034118 0.088225760 0.092306467 0.094334243 0.098427313 0.103294154 0.108010156 0.112993869 0.113869419 0.114155075 0.114904159 0.119782168 0.131776830 0.135499883 0.138930329 0.140077123 0.152811890 0.155383156 0.160521535 0.161291531 0.172512093 0.175471700 0.177482862 0.182848944 0.186538983 0.203051887 0.211324498 0.216131241 0.218418754 0.237838811 0.249793810 0.258737628 0.301867879 0.317508656 0.342482984 0.377722127 0.401316575 0.458882006 0.499155464 0.517149632 0.554857823 0.598884609 0.618382848 0.643706191 0.677565264 0.731652445 0.737023490 0.754288714 0.758898000 0.764727027 0.776272115 0.782749332 0.783107551 0.785743599 0.791580984 0.795484386 0.808346057 0.818558314 0.819791951 0.825712891 0.844504289 0.847318369 0.852799089 0.857238566 0.892561412 0.894570129 0.900031439 0.908400365 0.915341194 0.918521195 0.920915225 0.971665244 1.348452830 1.433595185</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="-1.65151323" y3="-1.1972256" z3="1.91061773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.50469454" y3="-1.89979629" z3="1.91416008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.74875238" y3="-1.76684586" z3="1.62283852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.84285812" y3="-0.44752327" z3="1.11947278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.49267998" y3="-0.53494379" z3="3.27713418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.61033782" y3="0.13506409" z3="3.26202096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.29522467" y3="-1.30673261" z3="4.04092356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.72477961" y3="0.25847661" z3="3.71347975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.59149739" y3="-0.42456852" z3="3.73907905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.94130653" y3="1.04405115" z3="2.96189741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.57821753" y3="0.88872408" z3="5.09355374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.43204367" y3="1.56168022" z3="5.31640137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.67539607" y3="1.52612364" z3="5.13682768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.554636" y3="-0.13827351" z3="6.23079782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88632041" y3="-0.59748949" z3="8.63426723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.4497289" y3="-1.52919489" z3="8.44635749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27404612" y3="-0.18587017" z3="9.59236021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.3986521" y3="-0.93089849" z3="8.85180106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.29645995" y3="-1.59944606" z3="9.73088988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.13943862" y3="0.00043946" z3="9.11715589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.3044108" y3="-1.55917696" z3="7.64347918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.36380086" y3="-1.75311369" z3="7.91167324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.3141515" y3="-0.82010341" z3="6.82177016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.33160494" y3="-2.84916563" z3="7.1131231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.27432787" y3="-3.20845084" z3="6.25908462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.33243768" y3="-2.61176649" z3="6.70859617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.44151213" y3="-3.96514763" z3="8.15083329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.14190757" y3="-3.69316568" z3="8.95997734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.81756241" y3="-4.89793431" z3="7.69352583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.53792723" y3="-4.18784667" z3="8.61733282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.00505956" y3="-1.28669149" z3="6.00586852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.15891256" y3="0.34591149" z3="7.49646105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.61837851" y3="1.30133142" z3="7.51230069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.21369217" y3="1.08095066" z3="7.18506207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.69162469" y3="1.99246361" z3="6.85242948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.26392137" y3="1.32798673" z3="7.43853778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.22340304" y3="0.37414845" z3="6.33289196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47559902" y3="0.46517433" z3="8.37383404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.5328584" y3="1.15368113" z3="9.24096878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.99336785" y3="-0.46305169" z3="8.68586352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.00440162" y3="0.132814" z3="8.07885761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.92702085" y3="-0.43953396" z3="7.1353044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.60946356" y3="-0.52317882" z3="8.87360728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.134452" y3="1.38283385" z3="7.99573026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.37609999" y3="2.29758922" z3="7.20137724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.60560077" y3="1.61814791" z3="8.95736145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6515,-1.1972,1.9106;-2.5047,-1.8998,1.9142;-.7488,-1.7668,1.6228;-1.8429,-.4475,1.1195;-1.4927,-.5349,3.2771;-.6103,.1351,3.262;-1.2952,-1.3067,4.0409;-2.7248,.2585,3.7135;-3.5915,-.4246,3.7391;-2.9413,1.0441,2.9619;-2.5782,.8887,5.0936;-3.432,1.5617,5.3164;-1.6754,1.5261,5.1368;-2.5546,-.1383,6.2308;-1.8863,-.5975,8.6343;-2.4497,-1.5292,8.4464;-2.274,-.1859,9.5924;-.3987,-.9309,8.8518;-.2965,-1.5994,9.7309;.1394,.0004,9.1172;.3044,-1.5592,7.6435;1.3638,-1.7531,7.9117;.3142,-.8201,6.8218;-.3316,-2.8492,7.1131;.2743,-3.2085,6.2591;-1.3324,-2.6118,6.7086;-.4415,-3.9651,8.1508;-1.1419,-3.6932,8.96;-.8176,-4.8979,7.6935;.5379,-4.1878,8.6173;-3.0051,-1.2867,6.0059;-2.1589,.3459,7.4965;-1.6184,1.3013,7.5123;-7.2137,1.081,7.1851;-6.6916,1.9925,6.8524;-8.2639,1.328,7.4385;-7.2234,.3741,6.3329;-6.4756,.4652,8.3738;-6.5329,1.1537,9.241;-6.9934,-.4631,8.6859;-5.0044,.1328,8.0789;-4.927,-.4395,7.1353;-4.6095,-.5232,8.8736;-4.1345,1.3828,7.9957;-4.3761,2.2976,7.2014;-3.6056,1.6181,8.9574;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729195008294</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">0.001620315960 0.000319737875 0.023994348957 0.008501191090</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="132">-0.006206478 -0.000223238 0.000130297 0.000202512 0.000392246 0.000465153 0.000625977 0.000786770 0.001323625 0.001926191 0.002127235 0.002395152 0.003101331 0.004191151 0.004406946 0.004990247 0.005597815 0.006058712 0.006903671 0.007819450 0.010062771 0.010080992 0.011846347 0.015608320 0.016434386 0.019602711 0.021975689 0.024285846 0.026256576 0.029299557 0.031517567 0.032929916 0.033667984 0.034147335 0.040170185 0.041542053 0.044257824 0.047801939 0.047938536 0.050276509 0.050565080 0.050827460 0.051410644 0.051664020 0.053533330 0.055939234 0.057018088 0.058232647 0.059910479 0.061061407 0.066640682 0.071031938 0.073980949 0.075585464 0.076330143 0.077154738 0.078495865 0.081254568 0.083042865 0.088227943 0.092306812 0.094334187 0.098426721 0.103293965 0.108009978 0.112993865 0.113870042 0.114155069 0.114903940 0.119782142 0.131778022 0.135504406 0.138930000 0.140091374 0.152811952 0.155385375 0.160535723 0.161291361 0.172517495 0.175504950 0.177482888 0.182848385 0.186538146 0.203221261 0.211329967 0.216130301 0.218432722 0.237858308 0.250063558 0.258743011 0.301870525 0.317511361 0.342484230 0.378092006 0.401336605 0.458888882 0.499539493 0.517151574 0.554858052 0.598885975 0.618393438 0.643710394 0.677565023 0.731660875 0.737024435 0.754288921 0.758898000 0.764727064 0.776441495 0.782827099 0.783111275 0.785743908 0.791581021 0.795492296 0.808346649 0.818562006 0.819896273 0.825712932 0.844505263 0.847318414 0.852800289 0.857238446 0.892563689 0.894570749 0.900201994 0.908414699 0.915346584 0.918522553 0.920915379 0.971665606 1.348452531 1.433600667</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="-1.63183458" y3="-1.19734204" z3="1.91844593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.48218054" y3="-1.90343014" z3="1.91805832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.72475803" y3="-1.76389536" z3="1.63753551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.82140724" y3="-0.45004174" z3="1.12450165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.48414056" y3="-0.53149806" z3="3.28475899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.60463167" y3="0.14242542" z3="3.27372418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.28736411" y3="-1.30104946" z3="4.05111617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.7225078" y3="0.25740341" z3="3.71249701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.58620885" y3="-0.42970668" z3="3.73547621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.9389416" y3="1.04010494" z3="2.95777368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.58553642" y3="0.89171296" z3="5.09194526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.44501025" y3="1.55939776" z3="5.31132305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68711842" y3="1.53572085" z3="5.138007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.56015411" y3="-0.13310584" z3="6.23061427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88542513" y3="-0.59041904" z3="8.63265281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.45310535" y3="-1.5207947" z3="8.45027539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26471824" y3="-0.17599126" z3="9.59301968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.39697765" y3="-0.92829284" z3="8.8395758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.29080307" y3="-1.59466174" z3="9.71984133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.14643785" y3="0.0019654" z3="9.09848489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29576183" y3="-1.56283485" z3="7.62818665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.35667593" y3="-1.75844357" z3="7.88944312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.30176459" y3="-0.82679178" z3="6.80370698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.34715993" y3="-2.85327406" z3="7.10678574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.25191483" y3="-3.21706478" z3="6.249529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.35020572" y3="-2.61444886" z3="6.70842579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.45272721" y3="-3.9655086" z3="8.14886976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.14569775" y3="-3.68810981" z3="8.96321832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.8364777" y3="-4.89850899" z3="7.69716763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.5301264" y3="-4.19069722" z3="8.60796524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.010825" y3="-1.28144976" z3="6.00844743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.16421843" y3="0.35309737" z3="7.49604559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.62053607" y3="1.30687414" z3="7.50867692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.21015969" y3="1.07013025" z3="7.18733997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.68874943" y3="1.97998779" z3="6.85111779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.25791664" y3="1.31670676" z3="7.44207459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.22086804" y3="0.36371547" z3="6.33895329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47353068" y3="0.46245825" z3="8.37846729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53547166" y3="1.15521951" z3="9.24108715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.9899913" y3="-0.46475784" z3="8.69429533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.00012745" y3="0.13292179" z3="8.08991171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.91966557" y3="-0.44766213" z3="7.15168404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.60555809" y3="-0.51495987" z3="8.89147257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13117652" y3="1.38385209" z3="7.99742406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.37945715" y3="2.29563697" z3="7.20055626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.60330659" y3="1.62586608" z3="8.95740891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6318,-1.1973,1.9184;-2.4822,-1.9034,1.9181;-.7248,-1.7639,1.6375;-1.8214,-.45,1.1245;-1.4841,-.5315,3.2848;-.6046,.1424,3.2737;-1.2874,-1.301,4.0511;-2.7225,.2574,3.7125;-3.5862,-.4297,3.7355;-2.9389,1.0401,2.9578;-2.5855,.8917,5.0919;-3.445,1.5594,5.3113;-1.6871,1.5357,5.138;-2.5602,-.1331,6.2306;-1.8854,-.5904,8.6327;-2.4531,-1.5208,8.4503;-2.2647,-.176,9.593;-.397,-.9283,8.8396;-.2908,-1.5947,9.7198;.1464,.002,9.0985;.2958,-1.5628,7.6282;1.3567,-1.7584,7.8894;.3018,-.8268,6.8037;-.3472,-2.8533,7.1068;.2519,-3.2171,6.2495;-1.3502,-2.6144,6.7084;-.4527,-3.9655,8.1489;-1.1457,-3.6881,8.9632;-.8365,-4.8985,7.6972;.5301,-4.1907,8.608;-3.0108,-1.2814,6.0084;-2.1642,.3531,7.496;-1.6205,1.3069,7.5087;-7.2102,1.0701,7.1873;-6.6887,1.98,6.8511;-8.2579,1.3167,7.4421;-7.2209,.3637,6.339;-6.4735,.4625,8.3785;-6.5355,1.1552,9.2411;-6.99,-.4648,8.6943;-5.0001,.1329,8.0899;-4.9197,-.4477,7.1517;-4.6056,-.515,8.8915;-4.1312,1.3839,7.9974;-4.3795,2.2956,7.2006;-3.6033,1.6259,8.9574;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729196795763</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">0.001174620970 0.000261726839 0.037981371201 0.008500855726</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="132">-0.006205933 -0.000259718 0.000135098 0.000216997 0.000423503 0.000465261 0.000658265 0.000828471 0.001360938 0.001936883 0.002129693 0.002395210 0.003101453 0.004191950 0.004444451 0.005065836 0.005606284 0.006059208 0.006907303 0.007819556 0.010080530 0.010099720 0.011859605 0.015616596 0.016439946 0.019606254 0.021980468 0.024288110 0.026256889 0.029300389 0.031518742 0.032935422 0.033709072 0.034165729 0.040170199 0.041542312 0.044261411 0.047804824 0.047992051 0.050276716 0.050565136 0.050827508 0.051410913 0.051663534 0.053537744 0.055939929 0.057030650 0.058231877 0.059973053 0.061061859 0.066640682 0.071042483 0.073983427 0.075586293 0.076329915 0.077153282 0.078495607 0.081255465 0.083041653 0.088233672 0.092307312 0.094334793 0.098433363 0.103293698 0.108009803 0.112994284 0.113869989 0.114155047 0.114903615 0.119782176 0.131779248 0.135505631 0.138930645 0.140095023 0.152811846 0.155385032 0.160557923 0.161291254 0.172517883 0.175504231 0.177483670 0.182847847 0.186536980 0.203340832 0.211347551 0.216129979 0.218467557 0.237854549 0.250200316 0.258748135 0.301876948 0.317512282 0.342484445 0.378342557 0.401343986 0.458910175 0.499681375 0.517151591 0.554858584 0.598889879 0.618416081 0.643731577 0.677569217 0.731661687 0.737024769 0.754289475 0.758898151 0.764727135 0.776550834 0.782856671 0.783112058 0.785745910 0.791581338 0.795512298 0.808346523 0.818565124 0.819986036 0.825713046 0.844546032 0.847320701 0.852802696 0.857238746 0.892568510 0.894581118 0.900307610 0.908424763 0.915353756 0.918525969 0.920918985 0.971677610 1.348504944 1.433602032</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="-1.61813179" y3="-1.19301998" z3="1.92225438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.4667808" y3="-1.90098888" z3="1.91786843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.70866594" y3="-1.7573303" z3="1.64557299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.80539737" y3="-0.44606388" z3="1.12761712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.47834018" y3="-0.52724021" z3="3.28901349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.60037736" y3="0.14856496" z3="3.28191892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.28322436" y3="-1.29642302" z3="4.05607922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.71993537" y3="0.2587607" z3="3.71162871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.58216602" y3="-0.43004364" z3="3.73197358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.93502953" y3="1.04073069" z3="2.95600696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.5886212" y3="0.89315692" z3="5.09113594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.44904057" y3="1.55928063" z3="5.30858281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69152094" y3="1.53786107" z3="5.1394347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.56510232" y3="-0.13143506" z3="6.22976978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88579199" y3="-0.58923771" z3="8.63056641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.45492557" y3="-1.51891743" z3="8.45090539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26058147" y3="-0.17416458" z3="9.59197378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.39717676" y3="-0.92837545" z3="8.83088877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.28695182" y3="-1.59337858" z3="9.71168843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.14803949" y3="0.00176351" z3="9.085167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28832807" y3="-1.56543104" z3="7.61719265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.35042016" y3="-1.7610865" z3="7.8730813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.29005379" y3="-0.83104205" z3="6.79112986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.35798354" y3="-2.85649219" z3="7.10200266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23748954" y3="-3.22328729" z3="6.24395193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.36183514" y3="-2.61736789" z3="6.70633254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.46132262" y3="-3.96574584" z3="8.14763945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.15266777" y3="-3.68650498" z3="8.96180891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.84506084" y3="-4.89995032" z3="7.69990645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.5217591" y3="-4.18914499" z3="8.60581856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.01849277" y3="-1.27891665" z3="6.00787941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.16715492" y3="0.35454762" z3="7.49498437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.62188309" y3="1.30739465" z3="7.50620877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.20879719" y3="1.0536446" z3="7.18377924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.68863526" y3="1.95791145" z3="6.82871482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.2577425" y3="1.30543445" z3="7.43062179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.21642057" y3="0.3257341" z3="6.34975655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47023469" y3="0.47020587" z3="8.38995671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53058676" y3="1.18117767" z3="9.23929413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.98512858" y3="-0.45214656" z3="8.72542442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.99810997" y3="0.13541622" z3="8.10383432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.91900616" y3="-0.45301143" z3="7.17063741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.60382249" y3="-0.5057328" z3="8.9106295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.12895248" y3="1.3853719" z3="7.9997947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.38146576" y3="2.29339234" z3="7.20019113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.59699454" y3="1.63258611" z3="8.95726985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6181,-1.193,1.9223;-2.4668,-1.901,1.9179;-.7087,-1.7573,1.6456;-1.8054,-.4461,1.1276;-1.4783,-.5272,3.289;-.6004,.1486,3.2819;-1.2832,-1.2964,4.0561;-2.7199,.2588,3.7116;-3.5822,-.43,3.732;-2.935,1.0407,2.956;-2.5886,.8932,5.0911;-3.449,1.5593,5.3086;-1.6915,1.5379,5.1394;-2.5651,-.1314,6.2298;-1.8858,-.5892,8.6306;-2.4549,-1.5189,8.4509;-2.2606,-.1742,9.592;-.3972,-.9284,8.8309;-.287,-1.5934,9.7117;.148,.0018,9.0852;.2883,-1.5654,7.6172;1.3504,-1.7611,7.8731;.2901,-.831,6.7911;-.358,-2.8565,7.102;.2375,-3.2233,6.244;-1.3618,-2.6174,6.7063;-.4613,-3.9657,8.1476;-1.1527,-3.6865,8.9618;-.8451,-4.9,7.6999;.5218,-4.1891,8.6058;-3.0185,-1.2789,6.0079;-2.1672,.3545,7.495;-1.6219,1.3074,7.5062;-7.2088,1.0536,7.1838;-6.6886,1.9579,6.8287;-8.2577,1.3054,7.4306;-7.2164,.3257,6.3498;-6.4702,.4702,8.39;-6.5306,1.1812,9.2393;-6.9851,-.4521,8.7254;-4.9981,.1354,8.1038;-4.919,-.453,7.1706;-4.6038,-.5057,8.9106;-4.129,1.3854,7.9998;-4.3815,2.2934,7.2002;-3.597,1.6326,8.9573;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729192161239</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">0.001539430287 0.000339467703 0.025865893101 0.008497981372</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="132">-0.006233675 -0.000299793 0.000137007 0.000239365 0.000450975 0.000468363 0.000679255 0.000894151 0.001434674 0.001966734 0.002150381 0.002401272 0.003102155 0.004193302 0.004480324 0.005129244 0.005621990 0.006060379 0.006910975 0.007819381 0.010080384 0.010148425 0.011867169 0.015624661 0.016443675 0.019607194 0.021985378 0.024289719 0.026257410 0.029301759 0.031520568 0.032935002 0.033726638 0.034176748 0.040170309 0.041542274 0.044266132 0.047805597 0.048012043 0.050276649 0.050566282 0.050827628 0.051411954 0.051663578 0.053565504 0.055940969 0.057052605 0.058232294 0.060102285 0.061065869 0.066640863 0.071043208 0.073983676 0.075590762 0.076332596 0.077158058 0.078496608 0.081255719 0.083048811 0.088239788 0.092307520 0.094336129 0.098475111 0.103293636 0.108009985 0.112994215 0.113877562 0.114156130 0.114903508 0.119782139 0.131779142 0.135537351 0.138929909 0.140094856 0.152812704 0.155385502 0.160570406 0.161292478 0.172519405 0.175525285 0.177485885 0.182847165 0.186536404 0.203573707 0.211368821 0.216141156 0.218490634 0.237856603 0.250486926 0.258754717 0.301882124 0.317516307 0.342485406 0.378612595 0.401349791 0.458931392 0.499756804 0.517152533 0.554859362 0.598892097 0.618553770 0.643750267 0.677571499 0.731664977 0.737024801 0.754289606 0.758898168 0.764727166 0.776637472 0.782945663 0.783112310 0.785747489 0.791581442 0.795530117 0.808346901 0.818566704 0.820012470 0.825713084 0.844780396 0.847326770 0.852803109 0.857239655 0.892571967 0.894584072 0.900309722 0.908461210 0.915362615 0.918529943 0.920919357 0.971685165 1.348551015 1.433603118</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="-1.59707431" y3="-1.19165643" z3="1.92787406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.44224232" y3="-1.90400127" z3="1.91876233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.68280004" y3="-1.75180387" z3="1.65752762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.78331533" y3="-0.44641479" z3="1.13124828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.46896538" y3="-0.52339126" z3="3.29500963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.59440413" y3="0.15711561" z3="3.29265073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.27402252" y3="-1.2908454" z3="4.06406217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.71751092" y3="0.25675554" z3="3.70944951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.57601225" y3="-0.43709295" z3="3.72710651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.93347138" y3="1.0358849" z3="2.95093828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59647105" y3="0.89518192" z3="5.08851789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.46356601" y3="1.55519812" z3="5.30176385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70442233" y3="1.54758211" z3="5.13977657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.57008399" y3="-0.12751642" z3="6.22860632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.8838248" y3="-0.58275696" z3="8.62807756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.45744775" y3="-1.5112068" z3="8.45446261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2505825" y3="-0.16398062" z3="9.59133433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.3945623" y3="-0.92643748" z3="8.81883682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.2806404" y3="-1.58856673" z3="9.70130652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.1559514" y3="0.00283255" z3="9.06609115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28081537" y3="-1.57062805" z3="7.60267958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.34429235" y3="-1.7679072" z3="7.85184086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.278888" y3="-0.83977076" z3="6.7735475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.37260099" y3="-2.86225734" z3="7.09728977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.2160435" y3="-3.23452031" z3="6.2363783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.3785324" y3="-2.6217362" z3="6.70741565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.4719531" y3="-3.96662965" z3="8.14830784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.1555478" y3="-3.68072235" z3="8.96776341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.86392688" y3="-4.90134249" z3="7.70719577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.51463138" y3="-4.19238215" z3="8.59904912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.02390241" y3="-1.27504711" z3="6.0093547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.17002878" y3="0.36002503" z3="7.49259304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.62329222" y3="1.31208312" z3="7.5009588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.20723631" y3="1.04632837" z3="7.19074399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.69033763" y3="1.95184678" z3="6.83783084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.25911787" y3="1.29059232" z3="7.4353387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.20975924" y3="0.32124839" z3="6.35756621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.46973044" y3="0.46782531" z3="8.39519595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53369306" y3="1.17823516" z3="9.24226866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.98364368" y3="-0.45341615" z3="8.73044545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.99538003" y3="0.13682621" z3="8.11388213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.91276758" y3="-0.46015881" z3="7.18580276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.60001849" y3="-0.49566286" z3="8.92768082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.12893643" y3="1.38841288" z3="8.00065332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.38767687" y3="2.29251688" z3="7.197778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.59508886" y3="1.64181742" z3="8.95492435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.5971,-1.1917,1.9279;-2.4422,-1.904,1.9188;-.6828,-1.7518,1.6575;-1.7833,-.4464,1.1312;-1.469,-.5234,3.295;-.5944,.1571,3.2927;-1.274,-1.2908,4.0641;-2.7175,.2568,3.7094;-3.576,-.4371,3.7271;-2.9335,1.0359,2.9509;-2.5965,.8952,5.0885;-3.4636,1.5552,5.3018;-1.7044,1.5476,5.1398;-2.5701,-.1275,6.2286;-1.8838,-.5828,8.6281;-2.4574,-1.5112,8.4545;-2.2506,-.164,9.5913;-.3946,-.9264,8.8188;-.2806,-1.5886,9.7013;.156,.0028,9.0661;.2808,-1.5706,7.6027;1.3443,-1.7679,7.8518;.2789,-.8398,6.7735;-.3726,-2.8623,7.0973;.216,-3.2345,6.2364;-1.3785,-2.6217,6.7074;-.472,-3.9666,8.1483;-1.1555,-3.6807,8.9678;-.8639,-4.9013,7.7072;.5146,-4.1924,8.599;-3.0239,-1.275,6.0094;-2.17,.36,7.4926;-1.6233,1.3121,7.501;-7.2072,1.0463,7.1907;-6.6903,1.9518,6.8378;-8.2591,1.2906,7.4353;-7.2098,.3212,6.3576;-6.4697,.4678,8.3952;-6.5337,1.1782,9.2423;-6.9836,-.4534,8.7304;-4.9954,.1368,8.1139;-4.9128,-.4602,7.1858;-4.6,-.4957,8.9277;-4.1289,1.3884,8.0007;-4.3877,2.2925,7.1978;-3.5951,1.6418,8.9549;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729188616419</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">0.001314051008 0.000297735303 0.024493572291 0.008574996467</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="132">-0.006261201 -0.000253101 0.000137532 0.000235483 0.000453271 0.000470285 0.000681625 0.000921814 0.001473475 0.001984394 0.002197798 0.002453155 0.003104763 0.004194186 0.004503614 0.005166528 0.005637510 0.006065043 0.006911361 0.007820973 0.010080298 0.010162834 0.011869190 0.015626921 0.016450558 0.019607097 0.021990025 0.024290493 0.026257478 0.029301880 0.031520791 0.032937128 0.033725124 0.034176823 0.040170373 0.041542234 0.044268285 0.047805538 0.048009389 0.050277088 0.050569401 0.050827625 0.051412991 0.051664259 0.053599805 0.055945364 0.057078856 0.058231136 0.060222291 0.061069116 0.066641015 0.071044892 0.073983872 0.075607875 0.076333970 0.077158078 0.078499832 0.081255871 0.083080460 0.088240107 0.092307478 0.094339093 0.098526269 0.103293459 0.108010733 0.112994420 0.113887118 0.114156609 0.114903222 0.119782162 0.131779126 0.135597915 0.138929571 0.140102176 0.152815687 0.155386847 0.160581088 0.161294608 0.172523451 0.175587883 0.177488692 0.182846127 0.186534945 0.203775358 0.211405328 0.216179085 0.218525488 0.237856008 0.250659724 0.258770405 0.301895787 0.317520297 0.342487225 0.378821587 0.401351412 0.458952579 0.499755979 0.517161549 0.554861672 0.598893646 0.618760534 0.643781748 0.677574785 0.731681888 0.737024876 0.754290186 0.758898209 0.764727186 0.776636595 0.783063338 0.783118107 0.785749773 0.791581611 0.795555337 0.808357930 0.818567925 0.820017005 0.825713157 0.845012217 0.847338258 0.852803721 0.857240548 0.892574099 0.894593631 0.900332512 0.908492697 0.915368697 0.918536420 0.920930113 0.971689657 1.348600709 1.433608485</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="-1.6172057" y3="-1.19381234" z3="1.9219843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.46545987" y3="-1.90234754" z3="1.91755044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.70729362" y3="-1.75767443" z3="1.64540841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.80503321" y3="-0.44699457" z3="1.12724733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.47781063" y3="-0.52766769" z3="3.28880477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.60028783" y3="0.14880567" z3="3.28174241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.2821395" y3="-1.29667719" z3="4.05599724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.72015281" y3="0.25759497" z3="3.71115065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.58180089" y3="-0.43207891" z3="3.73170963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.93607586" y3="1.03909222" z3="2.95513497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.58965534" y3="0.89298678" z3="5.09053125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.45165115" y3="1.55789481" z3="5.30738277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69355323" y3="1.53965177" z3="5.13880555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.56450404" y3="-0.13124987" z3="6.229577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88487599" y3="-0.58807774" z3="8.63047383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.45470796" y3="-1.51768215" z3="8.45154645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25923271" y3="-0.17207692" z3="9.5918745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.3962251" y3="-0.92800677" z3="8.8308498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.28651698" y3="-1.59262437" z3="9.71197024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.14971191" y3="0.00196978" z3="9.08480868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.2891847" y3="-1.56618226" z3="7.61746519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.35117409" y3="-1.76228482" z3="7.87352388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.29147038" y3="-0.83219734" z3="6.79113916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.35783795" y3="-2.85714881" z3="7.10277961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23711809" y3="-3.22449937" z3="6.24436333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.36189438" y3="-2.61770849" z3="6.70758095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.46102903" y3="-3.96598866" z3="8.14871704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.15085393" y3="-3.68540392" z3="8.96430666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.84704826" y3="-4.89992057" z3="7.70148013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.52287577" y3="-4.19068655" z3="8.60529174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.01709631" y3="-1.27908076" z3="6.00823164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.16625495" y3="0.35510458" z3="7.49432848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.62161052" y3="1.30830131" z3="7.5053955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.2092825" y3="1.05792389" z3="7.18765077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.68998864" y3="1.96475798" z3="6.84043601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.25915618" y3="1.3049476" z3="7.43630687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.2159639" y3="0.33876975" z3="6.3485221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47156126" y3="0.46691549" z3="8.38739955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53324979" y3="1.17062218" z3="9.24105947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.98672297" y3="-0.45678158" z3="8.71537139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.99837034" y3="0.13522558" z3="8.10138764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.9178241" y3="-0.45265841" z3="7.16774175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.60337931" y3="-0.50587878" z3="8.90811741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.1304385" y3="1.38611138" z3="7.9990618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.38296481" y3="2.29420918" z3="7.19946429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.59879372" y3="1.63296211" z3="8.95621569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6172,-1.1938,1.922;-2.4655,-1.9023,1.9176;-.7073,-1.7577,1.6454;-1.805,-.447,1.1272;-1.4778,-.5277,3.2888;-.6003,.1488,3.2817;-1.2821,-1.2967,4.056;-2.7202,.2576,3.7112;-3.5818,-.4321,3.7317;-2.9361,1.0391,2.9551;-2.5897,.893,5.0905;-3.4517,1.5579,5.3074;-1.6936,1.5397,5.1388;-2.5645,-.1312,6.2296;-1.8849,-.5881,8.6305;-2.4547,-1.5177,8.4515;-2.2592,-.1721,9.5919;-.3962,-.928,8.8308;-.2865,-1.5926,9.712;.1497,.002,9.0848;.2892,-1.5662,7.6175;1.3512,-1.7623,7.8735;.2915,-.8322,6.7911;-.3578,-2.8571,7.1028;.2371,-3.2245,6.2444;-1.3619,-2.6177,6.7076;-.461,-3.966,8.1487;-1.1509,-3.6854,8.9643;-.847,-4.8999,7.7015;.5229,-4.1907,8.6053;-3.0171,-1.2791,6.0082;-2.1663,.3551,7.4943;-1.6216,1.3083,7.5054;-7.2093,1.0579,7.1877;-6.69,1.9648,6.8404;-8.2592,1.3049,7.4363;-7.216,.3388,6.3485;-6.4716,.4669,8.3874;-6.5332,1.1706,9.2411;-6.9867,-.4568,8.7154;-4.9984,.1352,8.1014;-4.9178,-.4527,7.1677;-4.6034,-.5059,8.9081;-4.1304,1.3861,7.9991;-4.383,2.2942,7.1995;-3.5988,1.633,8.9562;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729199369853</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">0.000384902814 0.000081402640 0.031455717011 0.008480697565</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="132">-0.006338252 -0.000184506 0.000089272 0.000140619 0.000386727 0.000463203 0.000654684 0.000842886 0.001331948 0.001948049 0.002197004 0.002469096 0.003106137 0.004177393 0.004495853 0.005181205 0.005636205 0.006071443 0.006909519 0.007821905 0.010080455 0.010131465 0.011870578 0.015623905 0.016461288 0.019609047 0.021998679 0.024292769 0.026257432 0.029301397 0.031520755 0.032938303 0.033711673 0.034173362 0.040170358 0.041542377 0.044270242 0.047804298 0.047989692 0.050278327 0.050574211 0.050828123 0.051414527 0.051666322 0.053662962 0.055950523 0.057111964 0.058234106 0.060466207 0.061076275 0.066641800 0.071055283 0.073986831 0.075630801 0.076339185 0.077170331 0.078504109 0.081256878 0.083148741 0.088235656 0.092307355 0.094343828 0.098619898 0.103293814 0.108012601 0.112994796 0.113903105 0.114157672 0.114903677 0.119782368 0.131779301 0.135686205 0.138930901 0.140115398 0.152820795 0.155387968 0.160591259 0.161300962 0.172531189 0.175703593 0.177493594 0.182847333 0.186536837 0.204174850 0.211456205 0.216249095 0.218566929 0.237866547 0.251075592 0.258793848 0.301909699 0.317530398 0.342492711 0.379129652 0.401355018 0.458975524 0.499749224 0.517174602 0.554864296 0.598894711 0.619013244 0.643814454 0.677579132 0.731730544 0.737025984 0.754290673 0.758898270 0.764727735 0.776633410 0.783106586 0.783199337 0.785752537 0.791581847 0.795582943 0.808375273 0.818569370 0.820021535 0.825713348 0.845363798 0.847359429 0.852804302 0.857241903 0.892577047 0.894603069 0.900367731 0.908556989 0.915377789 0.918546261 0.920946084 0.971693337 1.348636412 1.433615788</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="-1.60876538" y3="-1.19044321" z3="1.91592678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.4536029" y3="-1.90338833" z3="1.90928479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.69548399" y3="-1.74933111" z3="1.63923172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.79965636" y3="-0.44328534" z3="1.12226116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.47398037" y3="-0.52539937" z3="3.28409592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.59960383" y3="0.15552844" z3="3.27889645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.27505975" y3="-1.29450507" z3="4.0503961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.72082377" y3="0.2533627" z3="3.70665116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.57892394" y3="-0.44109462" z3="3.72716404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.94116962" y3="1.03376824" z3="2.95073119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59306307" y3="0.88973341" z3="5.08600797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.45719292" y3="1.55184614" z3="5.30302079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69941621" y3="1.53988209" z3="5.13408777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.56366827" y3="-0.13409381" z3="6.22544245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88522438" y3="-0.58718107" z3="8.6274141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.45349526" y3="-1.5177766" z3="8.44938266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26057115" y3="-0.17072291" z3="9.58815251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.3964078" y3="-0.92549535" z3="8.82898076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.2866755" y3="-1.58621919" z3="9.71308835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.14934749" y3="0.00576078" z3="9.07890132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28950424" y3="-1.56912196" z3="7.61854308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.35155881" y3="-1.7634008" z3="7.87565351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.29180054" y3="-0.83920087" z3="6.78853468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.35662814" y3="-2.86306602" z3="7.10997527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23861442" y3="-3.23370994" z3="6.25315087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.3606888" y3="-2.62610657" z3="6.71367275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.45875254" y3="-3.96749999" z3="8.16082536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.14834155" y3="-3.68445697" z3="8.97544451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.84390422" y3="-4.90351384" z3="7.7179215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.52519486" y3="-4.18935598" z3="8.61780223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.01057459" y3="-1.28388114" z3="6.00439725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.16841707" y3="0.35476931" z3="7.4905246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.62564618" y3="1.30908218" z3="7.50112585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.21711916" y3="1.07374864" z3="7.20575327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.7032224" y3="1.98996105" z3="6.87189173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.26633935" y3="1.31233076" z3="7.46484074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.22408225" y3="0.36852579" z3="6.35374041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47081205" y3="0.46284439" z3="8.3910808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52564848" y3="1.15362073" z3="9.25593498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.98448778" y3="-0.46641515" z3="8.70865586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.00162546" y3="0.13308057" z3="8.08771919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.93074273" y3="-0.44000199" z3="7.14619265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.60243707" y3="-0.52033671" z3="8.88008281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13171873" y3="1.38252585" z3="7.99357391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.38216154" y3="2.29457217" z3="7.19783396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.60385461" y3="1.62451683" z3="8.95389846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6088,-1.1904,1.9159;-2.4536,-1.9034,1.9093;-.6955,-1.7493,1.6392;-1.7997,-.4433,1.1223;-1.474,-.5254,3.2841;-.5996,.1555,3.2789;-1.2751,-1.2945,4.0504;-2.7208,.2534,3.7067;-3.5789,-.4411,3.7272;-2.9412,1.0338,2.9507;-2.5931,.8897,5.086;-3.4572,1.5518,5.303;-1.6994,1.5399,5.1341;-2.5637,-.1341,6.2254;-1.8852,-.5872,8.6274;-2.4535,-1.5178,8.4494;-2.2606,-.1707,9.5882;-.3964,-.9255,8.829;-.2867,-1.5862,9.7131;.1493,.0058,9.0789;.2895,-1.5691,7.6185;1.3516,-1.7634,7.8757;.2918,-.8392,6.7885;-.3566,-2.8631,7.11;.2386,-3.2337,6.2532;-1.3607,-2.6261,6.7137;-.4588,-3.9675,8.1608;-1.1483,-3.6845,8.9754;-.8439,-4.9035,7.7179;.5252,-4.1894,8.6178;-3.0106,-1.2839,6.0044;-2.1684,.3548,7.4905;-1.6256,1.3091,7.5011;-7.2171,1.0737,7.2058;-6.7032,1.99,6.8719;-8.2663,1.3123,7.4648;-7.2241,.3685,6.3537;-6.4708,.4628,8.3911;-6.5256,1.1536,9.2559;-6.9845,-.4664,8.7087;-5.0016,.1331,8.0877;-4.9307,-.44,7.1462;-4.6024,-.5203,8.8801;-4.1317,1.3825,7.9936;-4.3822,2.2946,7.1978;-3.6039,1.6245,8.9539;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729190721377</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">0.001692548794 0.000345249498 0.025914962903 0.008507131131</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="132">-0.006342231 -0.000265681 0.000111262 0.000140564 0.000445501 0.000469542 0.000663539 0.000891298 0.001352538 0.001957098 0.002199516 0.002527990 0.003115578 0.004183943 0.004515572 0.005226313 0.005651397 0.006098152 0.006911265 0.007826350 0.010081845 0.010134367 0.011900446 0.015625230 0.016466751 0.019629367 0.022006462 0.024295579 0.026257537 0.029301674 0.031520758 0.032941093 0.033713551 0.034179474 0.040170380 0.041542401 0.044270357 0.047804353 0.047989558 0.050279579 0.050574451 0.050828039 0.051415035 0.051666925 0.053695536 0.055950265 0.057111689 0.058236697 0.060470900 0.061078870 0.066641825 0.071079644 0.073987657 0.075635107 0.076339302 0.077175427 0.078506214 0.081257585 0.083151364 0.088237420 0.092307467 0.094344657 0.098637330 0.103294108 0.108012765 0.112995984 0.113905790 0.114158447 0.114904021 0.119783519 0.131781886 0.135708301 0.138938103 0.140133304 0.152820719 0.155403964 0.160619132 0.161311168 0.172542358 0.175702929 0.177494876 0.182847740 0.186536738 0.204187870 0.211468358 0.216299849 0.218613741 0.237885157 0.251084772 0.258798972 0.301909972 0.317541963 0.342498881 0.379345577 0.401359700 0.458980270 0.499824332 0.517174732 0.554865223 0.598894863 0.619141972 0.643817368 0.677581015 0.731734073 0.737027769 0.754292046 0.758898257 0.764727776 0.776655824 0.783106735 0.783206044 0.785753298 0.791582021 0.795586599 0.808378835 0.818573158 0.820126006 0.825716846 0.845378467 0.847359485 0.852804442 0.857242427 0.892577848 0.894605964 0.900488510 0.908557544 0.915379334 0.918546649 0.920955197 0.971698209 1.348645268 1.433630209</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="-1.6153154" y3="-1.18326477" z3="1.90146719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.46237029" y3="-1.89299209" z3="1.89282703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.70491435" y3="-1.74321027" z3="1.61935998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.80519145" y3="-0.43098296" z3="1.11256844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.47567294" y3="-0.52702043" z3="3.27279157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.59942856" y3="0.15097328" z3="3.2691265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.27829593" y3="-1.30049974" z3="4.03484758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.71877209" y3="0.25286509" z3="3.70173444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.57833269" y3="-0.43919895" z3="3.722402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.9390108" y3="1.03615231" z3="2.94893208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.58669246" y3="0.88459903" z3="5.08248815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.4489012" y3="1.54868912" z3="5.30056255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69111397" y3="1.53188828" z3="5.13044839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.55894024" y3="-0.14134607" z3="6.2205845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88711434" y3="-0.59303953" z3="8.62524251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.45206668" y3="-1.52531901" z3="8.44439939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26973378" y3="-0.17688544" z3="9.58342937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.3987172" y3="-0.92645552" z3="8.8364276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.2913697" y3="-1.5858352" z3="9.72178514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.1421132" y3="0.00696491" z3="9.08816247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29503674" y3="-1.5685779" z3="7.63011327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.35645995" y3="-1.75944327" z3="7.89223597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.29819623" y3="-0.839194" z3="6.79973064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.34530911" y3="-2.86464532" z3="7.11998769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.25519952" y3="-3.23559145" z3="6.26706582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.34787211" y3="-2.63036364" z3="6.71791252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.45033755" y3="-3.96728614" z3="8.17243984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.14422722" y3="-3.68327236" z3="8.98345958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.83214728" y3="-4.90520594" z3="7.72971938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.53225457" y3="-4.18651886" z3="8.6345075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.00510206" y3="-1.2915725" z3="5.99672294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.16425207" y3="0.34655267" z3="7.48547644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.62564127" y3="1.30308665" z3="7.49848031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.22531863" y3="1.08858789" z3="7.21750554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.70775676" y3="2.00283276" z3="6.88762144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.26974304" y3="1.33270787" z3="7.48796757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.24730828" y3="0.39444076" z3="6.35837423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47503847" y3="0.46067117" z3="8.39121802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52253921" y3="1.14127943" z3="9.2650564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.99050689" y3="-0.46933267" z3="8.70069032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.00623818" y3="0.129395" z3="8.08070813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.93755263" y3="-0.44826228" z3="7.13759918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.60134578" y3="-0.52298686" z3="8.87627955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.1392336" y3="1.38167058" z3="7.98583234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.38631952" y3="2.29108094" z3="7.18660065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.60748529" y3="1.62432163" z3="8.9449961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6153,-1.1833,1.9015;-2.4624,-1.893,1.8928;-.7049,-1.7432,1.6194;-1.8052,-.431,1.1126;-1.4757,-.527,3.2728;-.5994,.151,3.2691;-1.2783,-1.3005,4.0348;-2.7188,.2529,3.7017;-3.5783,-.4392,3.7224;-2.939,1.0362,2.9489;-2.5867,.8846,5.0825;-3.4489,1.5487,5.3006;-1.6911,1.5319,5.1304;-2.5589,-.1413,6.2206;-1.8871,-.593,8.6252;-2.4521,-1.5253,8.4444;-2.2697,-.1769,9.5834;-.3987,-.9265,8.8364;-.2914,-1.5858,9.7218;.1421,.007,9.0882;.295,-1.5686,7.6301;1.3565,-1.7594,7.8922;.2982,-.8392,6.7997;-.3453,-2.8646,7.12;.2552,-3.2356,6.2671;-1.3479,-2.6304,6.7179;-.4503,-3.9673,8.1724;-1.1442,-3.6833,8.9835;-.8321,-4.9052,7.7297;.5323,-4.1865,8.6345;-3.0051,-1.2916,5.9967;-2.1643,.3466,7.4855;-1.6256,1.3031,7.4985;-7.2253,1.0886,7.2175;-6.7078,2.0028,6.8876;-8.2697,1.3327,7.488;-7.2473,.3944,6.3584;-6.475,.4607,8.3912;-6.5225,1.1413,9.2651;-6.9905,-.4693,8.7007;-5.0062,.1294,8.0807;-4.9376,-.4483,7.1376;-4.6013,-.523,8.8763;-4.1392,1.3817,7.9858;-4.3863,2.2911,7.1866;-3.6075,1.6243,8.945;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729183980442</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">0.002341634623 0.000419157641 0.038162013102 0.008504474854</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="132">-0.006370424 -0.000571715 0.000113653 0.000155683 0.000434732 0.000475566 0.000669228 0.000961900 0.001357735 0.001954511 0.002215958 0.002772395 0.003176414 0.004186540 0.004562264 0.005322710 0.005674473 0.006217410 0.006915881 0.007847816 0.010091102 0.010132997 0.012021095 0.015633827 0.016495813 0.019727602 0.022034108 0.024311891 0.026260547 0.029309140 0.031521789 0.032945296 0.033736586 0.034204631 0.040170390 0.041543547 0.044270972 0.047805567 0.047991917 0.050281574 0.050574881 0.050828140 0.051415289 0.051669391 0.053717056 0.055950551 0.057112627 0.058240510 0.060485870 0.061079896 0.066642383 0.071115792 0.073994182 0.075641620 0.076343368 0.077176996 0.078506467 0.081260022 0.083153480 0.088242965 0.092307673 0.094347866 0.098637855 0.103295140 0.108013170 0.112996593 0.113905779 0.114158297 0.114904253 0.119785241 0.131781939 0.135777973 0.138936976 0.140136347 0.152822424 0.155409433 0.160670332 0.161335785 0.172580455 0.175717468 0.177498058 0.182848903 0.186537691 0.204189936 0.211481137 0.216464961 0.218755296 0.238022629 0.251240539 0.258810512 0.301915142 0.317588960 0.342511589 0.379941510 0.401384050 0.458983053 0.499862892 0.517174704 0.554866296 0.598894844 0.619262982 0.643819709 0.677581262 0.731741632 0.737028707 0.754293748 0.758898420 0.764729332 0.776945158 0.783107237 0.783211987 0.785754013 0.791582099 0.795588147 0.808379916 0.818581699 0.820650753 0.825720604 0.845403238 0.847364394 0.852804476 0.857249122 0.892578323 0.894606676 0.900515882 0.908558654 0.915380352 0.918547032 0.920955258 0.971709602 1.348664737 1.433683299</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="-1.62590073" y3="-1.18515873" z3="1.89513955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.47639538" y3="-1.89087126" z3="1.88527284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.71836775" y3="-1.74899363" z3="1.61055298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.81333913" y3="-0.42976949" z3="1.10826472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.48125933" y3="-0.53303852" z3="3.26842498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.60246195" y3="0.14171568" z3="3.26518017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.28550073" y3="-1.30938963" z3="4.028183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.72100719" y3="0.2504992" z3="3.70117881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.58234049" y3="-0.43948125" z3="3.72323411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.94102815" y3="1.03477556" z3="2.94902563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.58462737" y3="0.8820485" z3="5.08200527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.44551367" y3="1.54754415" z3="5.3006216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68812451" y3="1.52854624" z3="5.12771111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.55448812" y3="-0.14424032" z3="6.22057855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88498503" y3="-0.59551851" z3="8.62610144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.4478299" y3="-1.52840268" z3="8.44165027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27409326" y3="-0.17994983" z3="9.58216875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.39733875" y3="-0.92773257" z3="8.84685983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.29530184" y3="-1.58908784" z3="9.73136981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.1412171" y3="0.00556295" z3="9.10455227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30489208" y3="-1.56662628" z3="7.64361602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.36446086" y3="-1.75922261" z3="7.91269166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.31420806" y3="-0.83450848" z3="6.81578791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.33293552" y3="-2.86066473" z3="7.1250957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.27281228" y3="-3.22948648" z3="6.2749109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.33320903" y3="-2.62487618" z3="6.71757156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.44475793" y3="-3.9662265" z3="8.17366166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.14446556" y3="-3.68480701" z3="8.9802634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.82262662" y3="-4.90297134" z3="7.72571079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.53458751" y3="-4.18611636" z3="8.64227657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.99998544" y3="-1.29493693" z3="5.99674293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.15706611" y3="0.34287544" z3="7.48426603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.62116587" y3="1.30086936" z3="7.49871865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.23286785" y3="1.09923892" z3="7.22483878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.71578214" y3="2.01616775" z3="6.90048684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.27660923" y3="1.34272172" z3="7.50205394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.259683" y3="0.41131304" z3="6.35897083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47617729" y3="0.45821677" z3="8.38806203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.5192371" y3="1.12804803" z3="9.27048593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.9897363" y3="-0.47598772" z3="8.68870826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.00955466" y3="0.13178407" z3="8.06346787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.94778969" y3="-0.42164043" z3="7.10974416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.60283611" y3="-0.53747296" z3="8.83811754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.14283932" y3="1.38278874" z3="7.9853865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.38391869" y3="2.29768131" z3="7.19246716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.61299995" y3="1.61523705" z3="8.94570892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6259,-1.1852,1.8951;-2.4764,-1.8909,1.8853;-.7184,-1.749,1.6106;-1.8133,-.4298,1.1083;-1.4813,-.533,3.2684;-.6025,.1417,3.2652;-1.2855,-1.3094,4.0282;-2.721,.2505,3.7012;-3.5823,-.4395,3.7232;-2.941,1.0348,2.949;-2.5846,.882,5.082;-3.4455,1.5475,5.3006;-1.6881,1.5285,5.1277;-2.5545,-.1442,6.2206;-1.885,-.5955,8.6261;-2.4478,-1.5284,8.4417;-2.2741,-.1799,9.5822;-.3973,-.9277,8.8469;-.2953,-1.5891,9.7314;.1412,.0056,9.1046;.3049,-1.5666,7.6436;1.3645,-1.7592,7.9127;.3142,-.8345,6.8158;-.3329,-2.8607,7.1251;.2728,-3.2295,6.2749;-1.3332,-2.6249,6.7176;-.4448,-3.9662,8.1737;-1.1445,-3.6848,8.9803;-.8226,-4.903,7.7257;.5346,-4.1861,8.6423;-3,-1.2949,5.9967;-2.1571,.3429,7.4843;-1.6212,1.3009,7.4987;-7.2329,1.0992,7.2248;-6.7158,2.0162,6.9005;-8.2766,1.3427,7.5021;-7.2597,.4113,6.359;-6.4762,.4582,8.3881;-6.5192,1.128,9.2705;-6.9897,-.476,8.6887;-5.0096,.1318,8.0635;-4.9478,-.4216,7.1097;-4.6028,-.5375,8.8381;-4.1428,1.3828,7.9854;-4.3839,2.2977,7.1925;-3.613,1.6152,8.9457;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729187138505</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">0.001998895755 0.000341183056 0.028838761101 0.008540611151</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="132">-0.006573404 -0.000141491 0.000102367 0.000178135 0.000431680 0.000488987 0.000671040 0.000958480 0.001360025 0.001955880 0.002223256 0.002774371 0.003185405 0.004186575 0.004574705 0.005364690 0.005677204 0.006264965 0.006920551 0.007860190 0.010098847 0.010137742 0.012099800 0.015656173 0.016513041 0.019832099 0.022054367 0.024331158 0.026264621 0.029327274 0.031522818 0.032946504 0.033770805 0.034243752 0.040170376 0.041550096 0.044271212 0.047807520 0.048011541 0.050284393 0.050575241 0.050828429 0.051415628 0.051670189 0.053720362 0.055951313 0.057114119 0.058241555 0.060489825 0.061080398 0.066642940 0.071123027 0.073998493 0.075649573 0.076352138 0.077189408 0.078507485 0.081260371 0.083155986 0.088242977 0.092308291 0.094348037 0.098638736 0.103295191 0.108013300 0.112997191 0.113906899 0.114158761 0.114904714 0.119785632 0.131782113 0.135874383 0.138939355 0.140138348 0.152824155 0.155409858 0.160685696 0.161355113 0.172597073 0.175735087 0.177499174 0.182849554 0.186538228 0.204196837 0.211487060 0.216668878 0.218879759 0.238075176 0.251284212 0.258817807 0.301925971 0.317623556 0.342511436 0.380588712 0.401419654 0.458984917 0.499881182 0.517174775 0.554869259 0.598895406 0.619417498 0.643821983 0.677581534 0.731742290 0.737029980 0.754294112 0.758898482 0.764730876 0.777207687 0.783110625 0.783251480 0.785755138 0.791582949 0.795588668 0.808387192 0.818583855 0.821197234 0.825722275 0.845407776 0.847366859 0.852804583 0.857254729 0.892580394 0.894606659 0.900520019 0.908578271 0.915386958 0.918547920 0.920956297 0.971709152 1.348686744 1.433692872</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="-1.64055184" y3="-1.19714219" z3="1.9004375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.49161204" y3="-1.90251789" z3="1.89943364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.73518223" y3="-1.76340837" z3="1.61330538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.8324798" y3="-0.44539238" z3="1.11108722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.4869185" y3="-0.53801063" z3="3.26944137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.60703346" y3="0.13547353" z3="3.25832671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.28813564" y3="-1.31131148" z3="4.03165895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.72301607" y3="0.25000256" z3="3.70508138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.58671643" y3="-0.43715876" z3="3.72990166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.9427925" y3="1.03472369" z3="2.95336419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.58027447" y3="0.88132073" z3="5.08524232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.43741595" y3="1.55071271" z3="5.3064802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68054377" y3="1.52329927" z3="5.12906249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.55262787" y3="-0.14526211" z3="6.22301885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.28593979" y3="-0.19009696" z3="9.58411812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.40368076" y3="-0.92983348" z3="8.85694846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.30630269" y3="-1.59762812" z3="9.73726179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.13032309" y3="0.00283031" z3="9.12566702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.3096143" y3="-1.55732806" z3="7.65449781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.36703769" y3="-1.74981086" z3="7.93132873">
                           <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="-0.32044037" y3="-2.84824988" z3="7.11964023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.29280818" y3="-3.2072017" z3="6.27093435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.31826806" y3="-2.61231557" z3="6.70686402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.43741995" y3="-3.96396711" z3="8.15702644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.14500062" y3="-3.69258205" z3="8.95994985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.80837988" y3="-4.89746096" z3="7.69687203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.53836272" y3="-4.18522685" z3="8.63220429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.99660243" y3="-1.29591505" z3="5.99793614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.16018886" y3="0.34121255" z3="7.48865927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.6219895" y3="1.29792566" z3="7.50511707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.22838752" y3="1.10621835" z3="7.21829668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.70663135" y3="2.02095156" z3="6.89557885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.27050042" y3="1.35409621" z3="7.49603497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.25829247" y3="0.42041619" z3="6.35215533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47643261" y3="0.46157731" z3="8.38105561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.51830238" y3="1.13102181" z3="9.2633701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.99386473" y3="-0.47051517" z3="8.68094154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.01062785" y3="0.13012429" z3="8.05976812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.9476495" y3="-0.42792872" z3="7.10618296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.60641927" y3="-0.53887561" z3="8.83946598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13939472" y3="1.37943045" z3="7.98456297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.37767878" y3="2.29720713" z3="7.19282833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.61282031" y3="1.60995886" z3="8.94831458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6406,-1.1971,1.9004;-2.4916,-1.9025,1.8994;-.7352,-1.7634,1.6133;-1.8325,-.4454,1.1111;-1.4869,-.538,3.2694;-.607,.1355,3.2583;-1.2881,-1.3113,4.0317;-2.723,.25,3.7051;-3.5867,-.4372,3.7299;-2.9428,1.0347,2.9534;-2.5803,.8813,5.0852;-3.4374,1.5507,5.3065;-1.6805,1.5233,5.1291;-2.5526,-.1453,6.223;-1.8906,-.6005,8.6286;-2.4498,-1.534,8.4372;-2.2859,-.1901,9.5841;-.4037,-.9298,8.8569;-.3063,-1.5976,9.7373;.1303,.0028,9.1257;.3096,-1.5573,7.6545;1.367,-1.7498,7.9313;.3248,-.8184,6.8326;-.3204,-2.8482,7.1196;.2928,-3.2072,6.2709;-1.3183,-2.6123,6.7069;-.4374,-3.964,8.157;-1.145,-3.6926,8.9599;-.8084,-4.8975,7.6969;.5384,-4.1852,8.6322;-2.9966,-1.2959,5.9979;-2.1602,.3412,7.4887;-1.622,1.2979,7.5051;-7.2284,1.1062,7.2183;-6.7066,2.021,6.8956;-8.2705,1.3541,7.496;-7.2583,.4204,6.3522;-6.4764,.4616,8.3811;-6.5183,1.131,9.2634;-6.9939,-.4705,8.6809;-5.0106,.1301,8.0598;-4.9476,-.4279,7.1062;-4.6064,-.5389,8.8395;-4.1394,1.3794,7.9846;-4.3777,2.2972,7.1928;-3.6128,1.61,8.9483;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729191889762</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">0.000842524524 0.000199519714 0.033669902488 0.008499895096</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="132">-0.006627038 -0.000082005 0.000111863 0.000144141 0.000432641 0.000502536 0.000695218 0.000957680 0.001367470 0.001961272 0.002227117 0.002779724 0.003185761 0.004187834 0.004574988 0.005371944 0.005677130 0.006265297 0.006921864 0.007864473 0.010102954 0.010136823 0.012117044 0.015658256 0.016517415 0.019861802 0.022058228 0.024339105 0.026264590 0.029331747 0.031522707 0.032947487 0.033780651 0.034254359 0.040170833 0.041554450 0.044273563 0.047808090 0.048009600 0.050284631 0.050575380 0.050830126 0.051415715 0.051671254 0.053720752 0.055952524 0.057114052 0.058247923 0.060503959 0.061080785 0.066642798 0.071123963 0.073999951 0.075649628 0.076354428 0.077190402 0.078508587 0.081266234 0.083156579 0.088246304 0.092308427 0.094348837 0.098638727 0.103296515 0.108014711 0.112997136 0.113907688 0.114159200 0.114905841 0.119785734 0.131782243 0.135907694 0.138940475 0.140138417 0.152824501 0.155409761 0.160688486 0.161354764 0.172599147 0.175742014 0.177500297 0.182851486 0.186540084 0.204196629 0.211490385 0.216761964 0.218879742 0.238079658 0.251291791 0.258818419 0.301942351 0.317628441 0.342525663 0.380692966 0.401429707 0.458985494 0.499881113 0.517175548 0.554870097 0.598896687 0.619490826 0.643822337 0.677586666 0.731745985 0.737034393 0.754294588 0.758898646 0.764731115 0.777301215 0.783117739 0.783298050 0.785758933 0.791583069 0.795598756 0.808390800 0.818584986 0.821278662 0.825722286 0.845410628 0.847368895 0.852807245 0.857255735 0.892583536 0.894608208 0.900520266 0.908584683 0.915392472 0.918557207 0.920960078 0.971720712 1.348738093 1.433700373</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="-1.64524622" y3="-1.20452344" z3="1.91191955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.49807068" y3="-1.90735702" z3="1.91528943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.74187427" y3="-1.77403383" z3="1.6260907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.83577185" y3="-0.45600209" z3="1.11940333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.48883008" y3="-0.5405777" z3="3.27792567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.60685009" y3="0.12976213" z3="3.26322387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.29220649" y3="-1.31132524" z3="4.04295496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.72209268" y3="0.2525292" z3="3.71133907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.58840788" y3="-0.43088992" z3="3.73562297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.93737447" y3="1.03737605" z3="2.95863127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.5790931" y3="0.88383908" z3="5.09141014">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.5564782" y3="-0.14266129" z3="6.2294039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.45113125" y3="-1.53349444" z3="8.44383277">
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                        </atom>
                        <atom elementType="H" id="a17" x3="-2.28144318" y3="-0.18993208" z3="9.59076168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.40219546" y3="-0.93128082" z3="8.85602486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.30179225" y3="-1.60223155" z3="9.73344893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30685802" y3="-1.55388937" z3="7.64808753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.36556561" y3="-1.74727514" z3="7.91964646">
                           <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="-0.32523435" y3="-2.84269394" z3="7.10990426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.28307665" y3="-3.19677665" z3="6.25505275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.32609717" y3="-2.60571672" z3="6.7047063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.43461904" y3="-3.96375291" z3="8.14198375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a29" x3="-0.81147611" y3="-4.89440847" z3="7.67966536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.54558419" y3="-4.18910151" z3="8.60687919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.00710785" y3="-1.29124478" z3="6.0043165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.16013666" y3="0.34181207" z3="7.49487456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.62066495" y3="1.29780767" z3="7.51090844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.22058756" y3="1.09602564" z3="7.19893717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.69727833" y3="2.00824852" z3="6.87210033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.26636595" y3="1.34464219" z3="7.46236507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.23899509" y3="0.40022236" z3="6.3400446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47883227" y3="0.46593835" z3="8.37687622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53088412" y3="1.14529356" z3="9.25116752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.99764494" y3="-0.46379328" z3="8.68138028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.00935228" y3="0.13334399" z3="8.07184006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.93871443" y3="-0.43079173" z3="7.12383664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.6118212" y3="-0.52951027" z3="8.85823759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13836463" y3="1.38233175" z3="7.99280938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.37671045" y3="2.29807811" z3="7.19938001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.6102058" y3="1.61483461" z3="8.95503567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6452,-1.2045,1.9119;-2.4981,-1.9074,1.9153;-.7419,-1.774,1.6261;-1.8358,-.456,1.1194;-1.4888,-.5406,3.2779;-.6069,.1298,3.2632;-1.2922,-1.3113,4.043;-2.7221,.2525,3.7113;-3.5884,-.4309,3.7356;-2.9374,1.0374,2.9586;-2.5791,.8838,5.0914;-3.4343,1.5559,5.3117;-1.6773,1.5226,5.1361;-2.5565,-.1427,6.2294;-1.8898,-.6007,8.6337;-2.4511,-1.5335,8.4438;-2.2814,-.1899,9.5908;-.4022,-.9313,8.856;-.3018,-1.6022,9.7334;.1326,.0005,9.1264;.3069,-1.5539,7.6481;1.3656,-1.7473,7.9196;.3185,-.8115,6.8295;-.3252,-2.8427,7.1099;.2831,-3.1968,6.2551;-1.3261,-2.6057,6.7047;-.4346,-3.9638,8.142;-1.1348,-3.6952,8.9532;-.8115,-4.8944,7.6797;.5456,-4.1891,8.6069;-3.0071,-1.2912,6.0043;-2.1601,.3418,7.4949;-1.6207,1.2978,7.5109;-7.2206,1.096,7.1989;-6.6973,2.0082,6.8721;-8.2664,1.3446,7.4624;-7.239,.4002,6.34;-6.4788,.4659,8.3769;-6.5309,1.1453,9.2512;-6.9976,-.4638,8.6814;-5.0094,.1333,8.0718;-4.9387,-.4308,7.1238;-4.6118,-.5295,8.8582;-4.1384,1.3823,7.9928;-4.3767,2.2981,7.1994;-3.6102,1.6148,8.955;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729196186073</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">0.000861275245 0.000190304963 0.026334030444 0.008517657497</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="132">-0.006595575 -0.000183023 0.000008713 0.000088487 0.000439911 0.000495848 0.000711830 0.000944585 0.001387128 0.001984089 0.002270582 0.002824079 0.003197622 0.004211230 0.004577441 0.005387773 0.005680125 0.006261396 0.006931378 0.007866606 0.010108699 0.010152009 0.012135085 0.015655991 0.016515542 0.019867431 0.022065770 0.024340028 0.026264455 0.029330774 0.031526402 0.032955248 0.033798793 0.034261441 0.040171691 0.041559786 0.044281510 0.047810379 0.048048166 0.050284700 0.050574801 0.050829228 0.051416775 0.051670506 0.053718204 0.055951833 0.057115813 0.058246216 0.060503687 0.061079510 0.066643465 0.071128349 0.074002426 0.075645048 0.076353968 0.077192148 0.078510068 0.081267656 0.083154742 0.088256789 0.092309004 0.094349773 0.098639620 0.103298145 0.108015201 0.112996540 0.113907847 0.114158271 0.114905339 0.119786199 0.131782741 0.135925933 0.138941338 0.140119981 0.152824573 0.155410989 0.160698584 0.161356260 0.172601759 0.175755428 0.177500139 0.182850080 0.186539242 0.204191070 0.211509172 0.216799386 0.218877104 0.238070243 0.251297766 0.258807626 0.301941779 0.317635592 0.342554071 0.380758882 0.401455349 0.458989049 0.499930188 0.517182484 0.554875793 0.598898644 0.619528742 0.643828864 0.677600933 0.731759877 0.737034882 0.754295101 0.758898749 0.764731083 0.777365548 0.783126324 0.783311335 0.785762355 0.791583315 0.795639250 0.808391068 0.818587875 0.821324672 0.825723392 0.845417187 0.847368817 0.852808539 0.857255172 0.892580087 0.894611054 0.900543689 0.908584873 0.915395176 0.918561274 0.920959455 0.971756612 1.348820557 1.433699554</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="-1.62899837" y3="-1.20519954" z3="1.9212195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.47865109" y3="-1.91224275" z3="1.92101043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.7210854" y3="-1.77126559" z3="1.64200053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.81863118" y3="-0.45919419" z3="1.12611888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.48300717" y3="-0.53729103" z3="3.28666145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.60402123" y3="0.13741001" z3="3.27554723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.28621901" y3="-1.30572336" z3="4.05410913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.72233218" y3="0.25117399" z3="3.71222435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.58549114" y3="-0.4367711" z3="3.73500123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.93855266" y3="1.03304468" z3="2.95653227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.58730591" y3="0.88679806" z3="5.09119601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.44710569" y3="1.55448292" z3="5.30835896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68921226" y3="1.53119668" z3="5.13779337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.56262495" y3="-0.13766291" z3="6.23047271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89034989" y3="-0.59743929" z3="8.63172644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.45463236" y3="-1.52854351" z3="8.44377614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27525416" y3="-0.1868536" z3="9.59130602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.4022325" y3="-0.93242671" z3="8.84543019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.29926943" y3="-1.60425027" z3="9.72194016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.13695708" y3="-0.00241125" z3="9.11351441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29965333" y3="-1.556914" z3="7.63451959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.35943507" y3="-1.75088246" z3="7.90101307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.30822522" y3="-0.81549782" z3="6.81493022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.33525386" y3="-2.84602733" z3="7.10120381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.26981109" y3="-3.20111705" z3="6.24505717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.33716508" y3="-2.60912574" z3="6.69948635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.44132926" y3="-3.96586219" z3="8.13515883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.14271415" y3="-3.69957863" z3="8.94457517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.81340578" y3="-4.89819155" z3="7.67506651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.53827154" y3="-4.18644814" z3="8.60104545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.01307188" y3="-1.28595614" z3="6.0080473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.16610702" y3="0.34763374" z3="7.49569575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.62152989" y3="1.30081227" z3="7.50936291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.21762407" y3="1.08369096" z3="7.19405605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.69590182" y3="1.99305764" z3="6.8562666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.26407376" y3="1.33294813" z3="7.45227655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.23317117" y3="0.37687773" z3="6.34482058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.4771561" y3="0.47196017" z3="8.38240527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53229062" y3="1.16417875" z3="9.24655335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.99489315" y3="-0.45438697" z3="8.69985276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.00631027" y3="0.13754272" z3="8.08662973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.93085094" y3="-0.43969736" z3="7.14537243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.61064975" y3="-0.51484868" z3="8.88457162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13416105" y3="1.38592653" z3="7.99665178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.37859146" y3="2.29903573" z3="7.20052673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.6050945" y3="1.62449467" z3="8.95680326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.629,-1.2052,1.9212;-2.4787,-1.9122,1.921;-.7211,-1.7713,1.642;-1.8186,-.4592,1.1261;-1.483,-.5373,3.2867;-.604,.1374,3.2755;-1.2862,-1.3057,4.0541;-2.7223,.2512,3.7122;-3.5855,-.4368,3.735;-2.9386,1.033,2.9565;-2.5873,.8868,5.0912;-3.4471,1.5545,5.3084;-1.6892,1.5312,5.1378;-2.5626,-.1377,6.2305;-1.8903,-.5974,8.6317;-2.4546,-1.5285,8.4438;-2.2753,-.1869,9.5913;-.4022,-.9324,8.8454;-.2993,-1.6043,9.7219;.137,-.0024,9.1135;.2997,-1.5569,7.6345;1.3594,-1.7509,7.901;.3082,-.8155,6.8149;-.3353,-2.846,7.1012;.2698,-3.2011,6.2451;-1.3372,-2.6091,6.6995;-.4413,-3.9659,8.1352;-1.1427,-3.6996,8.9446;-.8134,-4.8982,7.6751;.5383,-4.1864,8.601;-3.0131,-1.286,6.008;-2.1661,.3476,7.4957;-1.6215,1.3008,7.5094;-7.2176,1.0837,7.1941;-6.6959,1.9931,6.8563;-8.2641,1.3329,7.4523;-7.2332,.3769,6.3448;-6.4772,.472,8.3824;-6.5323,1.1642,9.2466;-6.9949,-.4544,8.6999;-5.0063,.1375,8.0866;-4.9309,-.4397,7.1454;-4.6106,-.5148,8.8846;-4.1342,1.3859,7.9967;-4.3786,2.299,7.2005;-3.6051,1.6245,8.9568;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729196504726</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">0.001187928107 0.000256449820 0.029428330315 0.008503193282</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="132">-0.006619222 -0.000372077 0.000088734 0.000186301 0.000410908 0.000487195 0.000683016 0.000873074 0.001397749 0.001998742 0.002395140 0.002852333 0.003201928 0.004251321 0.004597929 0.005397910 0.005677329 0.006263598 0.006945255 0.007867943 0.010112759 0.010236285 0.012150623 0.015659080 0.016515041 0.019867774 0.022075594 0.024340630 0.026264519 0.029333832 0.031538822 0.032959459 0.033818635 0.034274044 0.040171868 0.041561967 0.044293692 0.047811467 0.048063789 0.050284620 0.050572997 0.050829669 0.051417015 0.051671186 0.053719071 0.055952066 0.057120226 0.058256348 0.060481234 0.061081170 0.066643711 0.071130619 0.074004823 0.075646984 0.076354848 0.077195755 0.078509535 0.081271165 0.083151537 0.088270240 0.092311385 0.094348877 0.098638422 0.103300277 0.108015367 0.112996271 0.113907942 0.114158325 0.114907472 0.119786686 0.131782916 0.135929547 0.138941692 0.140121942 0.152823864 0.155409497 0.160722318 0.161363016 0.172603861 0.175757864 0.177499386 0.182851196 0.186538647 0.204166156 0.211600577 0.216824107 0.218873246 0.238092090 0.251259658 0.258807224 0.301943235 0.317661353 0.342597049 0.380802569 0.401530972 0.459001871 0.499998904 0.517207179 0.554899255 0.598908062 0.619556874 0.643834597 0.677642255 0.731791634 0.737034886 0.754298452 0.758898735 0.764731198 0.777378820 0.783138529 0.783314285 0.785764615 0.791585890 0.795718127 0.808389651 0.818592637 0.821405918 0.825725033 0.845415686 0.847368681 0.852809392 0.857256406 0.892580714 0.894610188 0.900565812 0.908585042 0.915397360 0.918562125 0.920961853 0.971786455 1.348925708 1.433700386</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="-1.60422958" y3="-1.20792521" z3="1.92750853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.4499585" y3="-1.91936805" z3="1.92275453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.69165707" y3="-1.7694215" z3="1.65527315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.792233" y3="-0.46407304" z3="1.13004224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.47127744" y3="-0.53736501" z3="3.2926967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.59575306" y3="0.14156577" z3="3.28647383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.27572394" y3="-1.30362114" z3="4.06272431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.71711814" y3="0.24553187" z3="3.70875577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.57723778" y3="-0.44587338" z3="3.72714972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.93157909" y3="1.02536541" z3="2.95078004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59324303" y3="0.88256332" z3="5.08779859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.45610528" y3="1.54695462" z3="5.30027801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69807235" y3="1.52952135" z3="5.13878758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.57166684" y3="-0.14069475" z3="6.22782405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89453092" y3="-0.59748429" z3="8.62903741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.45877219" y3="-1.5293808" z3="8.44435287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27723255" y3="-0.18563893" z3="9.5890393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.40552245" y3="-0.9297189" z3="8.83826211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.29837951" y3="-1.59998262" z3="9.71539932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.13264209" y3="0.00160526" z3="9.10307494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29268481" y3="-1.55398811" z3="7.62483532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.35371164" y3="-1.74727679" z3="7.88740263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.2976642" y3="-0.81255691" z3="6.80515223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.34448716" y3="-2.8432265" z3="7.0933303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.25615048" y3="-3.19804528" z3="6.2333103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.34878135" y3="-2.60609659" z3="6.69664075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.44542141" y3="-3.96393615" z3="8.12673441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.13534638" y3="-3.69217368" z3="8.94677145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.83213758" y3="-4.89375068" z3="7.66829099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.54052488" y3="-4.19334945" z3="8.57984711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.02627536" y3="-1.28811373" z3="6.0066587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.17255543" y3="0.34584615" z3="7.49233807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.62677738" y3="1.29843954" z3="7.50336867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.21983125" y3="1.08369152" z3="7.20742682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.6969587" y3="1.98936225" z3="6.8618135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.26565851" y3="1.33675756" z3="7.46697859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.2386238" y3="0.37013998" z3="6.36273333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47615011" y3="0.47749684" z3="8.39639593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52450058" y3="1.17487859" z3="9.25645538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.99539759" y3="-0.44507783" z3="8.72185329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.00834495" y3="0.13768824" z3="8.09340457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.94084635" y3="-0.44017629" z3="7.15332301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.61069402" y3="-0.51447178" z3="8.88891324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.1344924" y3="1.38446758" z3="7.99509734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.38119093" y3="2.29501159" z3="7.19703986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.60258295" y3="1.62635616" z3="8.95375946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6042,-1.2079,1.9275;-2.45,-1.9194,1.9228;-.6917,-1.7694,1.6553;-1.7922,-.4641,1.13;-1.4713,-.5374,3.2927;-.5958,.1416,3.2865;-1.2757,-1.3036,4.0627;-2.7171,.2455,3.7088;-3.5772,-.4459,3.7271;-2.9316,1.0254,2.9508;-2.5932,.8826,5.0878;-3.4561,1.547,5.3003;-1.6981,1.5295,5.1388;-2.5717,-.1407,6.2278;-1.8945,-.5975,8.629;-2.4588,-1.5294,8.4444;-2.2772,-.1856,9.589;-.4055,-.9297,8.8383;-.2984,-1.6,9.7154;.1326,.0016,9.1031;.2927,-1.554,7.6248;1.3537,-1.7473,7.8874;.2977,-.8126,6.8052;-.3445,-2.8432,7.0933;.2562,-3.198,6.2333;-1.3488,-2.6061,6.6966;-.4454,-3.9639,8.1267;-1.1353,-3.6922,8.9468;-.8321,-4.8938,7.6683;.5405,-4.1933,8.5798;-3.0263,-1.2881,6.0067;-2.1726,.3458,7.4923;-1.6268,1.2984,7.5034;-7.2198,1.0837,7.2074;-6.697,1.9894,6.8618;-8.2657,1.3368,7.467;-7.2386,.3701,6.3627;-6.4762,.4775,8.3964;-6.5245,1.1749,9.2565;-6.9954,-.4451,8.7219;-5.0083,.1377,8.0934;-4.9408,-.4402,7.1533;-4.6107,-.5145,8.8889;-4.1345,1.3845,7.9951;-4.3812,2.295,7.197;-3.6026,1.6264,8.9538;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729191959155</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">0.001490345466 0.000345452800 0.028525732848 0.008521160903</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="132">-0.006693299 -0.000336337 0.000085112 0.000201258 0.000411869 0.000487536 0.000682685 0.000873419 0.001448128 0.002000403 0.002538911 0.002949052 0.003216031 0.004269490 0.004670768 0.005406463 0.005677528 0.006276953 0.006972161 0.007868535 0.010112943 0.010342111 0.012168759 0.015661184 0.016515196 0.019867610 0.022082805 0.024340466 0.026264539 0.029338671 0.031555869 0.032962889 0.033825681 0.034290956 0.040172241 0.041563421 0.044306013 0.047811872 0.048063732 0.050284685 0.050572773 0.050829749 0.051417435 0.051672122 0.053720916 0.055952335 0.057123829 0.058261893 0.060483750 0.061084020 0.066644302 0.071131231 0.074005333 0.075647411 0.076355433 0.077202768 0.078509461 0.081270645 0.083151074 0.088282714 0.092314838 0.094348987 0.098639128 0.103302693 0.108015777 0.112996188 0.113908073 0.114158276 0.114908692 0.119786636 0.131782923 0.135931737 0.138943798 0.140122059 0.152823444 0.155409407 0.160753864 0.161384406 0.172607732 0.175758005 0.177502254 0.182857985 0.186538832 0.204165705 0.211810201 0.216853180 0.218874169 0.238137346 0.251266118 0.258808870 0.301960261 0.317736818 0.342678479 0.380806384 0.401710349 0.459052222 0.500030447 0.517281047 0.554969108 0.598952341 0.619593823 0.643852049 0.677719613 0.731838199 0.737044019 0.754309809 0.758898746 0.764731670 0.777380967 0.783170774 0.783314829 0.785768065 0.791591019 0.795936072 0.808391922 0.818601951 0.821510001 0.825724984 0.845416237 0.847368883 0.852809444 0.857258097 0.892581632 0.894612841 0.900573747 0.908588980 0.915399539 0.918561904 0.920962815 0.971810348 1.349066225 1.433704244</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="-1.57985113" y3="-1.20749919" z3="1.93207056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.42325409" y3="-1.9215546" z3="1.92039707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.66320547" y3="-1.76604461" z3="1.66728012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.76370727" y3="-0.46433038" z3="1.13294714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.46023687" y3="-0.53652473" z3="3.29846178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.58757177" y3="0.14610547" z3="3.2989628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.26702314" y3="-1.30199758" z3="4.06984875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.7129031" y3="0.24082634" z3="3.70494605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.56932194" y3="-0.45541328" z3="3.71958427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.92693233" y3="1.01769311" z3="2.94358575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.60152814" y3="0.88225137" z3="5.08347512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.47203789" y3="1.5396002" z3="5.29014054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71242981" y3="1.53828554" z3="5.13812977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.57677032" y3="-0.13900145" z3="6.22526923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89391804" y3="-0.59388022" z3="8.62482826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.46095044" y3="-1.52487666" z3="8.44375331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27101165" y3="-0.17983921" z3="9.58620676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.40440425" y3="-0.92976617" z3="8.82719019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.29439113" y3="-1.59936714" z3="9.70451984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.13770789" y3="0.0006253" z3="9.08822798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28636799" y3="-1.55789785" z3="7.61152717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.34855592" y3="-1.75141536" z3="7.86901994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.28773472" y3="-0.81889197" z3="6.78974214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.35378864" y3="-2.8483467" z3="7.08738224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.24437825" y3="-3.20693119" z3="6.22769685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.35852523" y3="-2.61196343" z3="6.69240389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.45296769" y3="-3.96409974" z3="8.1262973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.15097709" y3="-3.69645861" z3="8.93727932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.8243069" y3="-4.89870046" z3="7.67225692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.52822628" y3="-4.18013135" z3="8.58885746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.03037737" y3="-1.28672799" z3="6.00626979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.1755491" y3="0.34882288" z3="7.48843767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.62881702" y3="1.30078849" z3="7.49721725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.22660614" y3="1.08301757" z3="7.22138127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.7055409" y3="1.98831421" z3="6.87244509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.27005176" y3="1.33671085" z3="7.48725871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.25120083" y3="0.36994255" z3="6.37782732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47636676" y3="0.47863203" z3="8.40692839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52263311" y3="1.17695083" z3="9.26650708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.9925811" y3="-0.4445584" z3="8.73523532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.00876563" y3="0.14051373" z3="8.0991168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.94352057" y3="-0.44086509" z3="7.16001963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.60660541" y3="-0.50852991" z3="8.89606267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13658902" y3="1.38793916" z3="7.99477317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.38716316" y3="2.29632406" z3="7.19513659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.60255764" y3="1.63272583" z3="8.95098298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.5799,-1.2075,1.9321;-2.4233,-1.9216,1.9204;-.6632,-1.766,1.6673;-1.7637,-.4643,1.1329;-1.4602,-.5365,3.2985;-.5876,.1461,3.299;-1.267,-1.302,4.0698;-2.7129,.2408,3.7049;-3.5693,-.4554,3.7196;-2.9269,1.0177,2.9436;-2.6015,.8823,5.0835;-3.472,1.5396,5.2901;-1.7124,1.5383,5.1381;-2.5768,-.139,6.2253;-1.8939,-.5939,8.6248;-2.461,-1.5249,8.4438;-2.271,-.1798,9.5862;-.4044,-.9298,8.8272;-.2944,-1.5994,9.7045;.1377,.0006,9.0882;.2864,-1.5579,7.6115;1.3486,-1.7514,7.869;.2877,-.8189,6.7897;-.3538,-2.8483,7.0874;.2444,-3.2069,6.2277;-1.3585,-2.612,6.6924;-.453,-3.9641,8.1263;-1.151,-3.6965,8.9373;-.8243,-4.8987,7.6723;.5282,-4.1801,8.5889;-3.0304,-1.2867,6.0063;-2.1755,.3488,7.4884;-1.6288,1.3008,7.4972;-7.2266,1.083,7.2214;-6.7055,1.9883,6.8724;-8.2701,1.3367,7.4873;-7.2512,.3699,6.3778;-6.4764,.4786,8.4069;-6.5226,1.177,9.2665;-6.9926,-.4446,8.7352;-5.0088,.1405,8.0991;-4.9435,-.4409,7.16;-4.6066,-.5085,8.8961;-4.1366,1.3879,7.9948;-4.3872,2.2963,7.1951;-3.6026,1.6327,8.951;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729189395246</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">0.001529403255 0.000341161660 0.030551125583 0.008515117519</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="132">-0.006723559 -0.000317769 0.000086831 0.000186225 0.000414949 0.000487588 0.000686326 0.000873692 0.001486865 0.002002069 0.002637408 0.003066893 0.003242015 0.004268427 0.004782296 0.005403975 0.005677229 0.006283298 0.006995812 0.007868280 0.010113719 0.010371098 0.012172442 0.015661165 0.016517485 0.019867484 0.022084946 0.024340092 0.026265436 0.029338950 0.031561531 0.032963634 0.033827396 0.034305226 0.040172361 0.041563277 0.044309937 0.047812459 0.048066959 0.050286526 0.050571926 0.050829683 0.051417102 0.051674416 0.053721686 0.055952984 0.057126354 0.058260794 0.060483666 0.061085579 0.066644217 0.071131200 0.074005076 0.075647585 0.076354655 0.077200885 0.078511350 0.081270450 0.083151801 0.088283564 0.092316156 0.094350186 0.098639485 0.103302522 0.108015731 0.112996066 0.113908151 0.114158191 0.114909083 0.119786712 0.131783860 0.135932471 0.138950816 0.140124793 0.152824723 0.155409051 0.160780676 0.161430945 0.172618822 0.175757957 0.177504091 0.182873570 0.186546781 0.204172922 0.212067557 0.216879422 0.218878451 0.238172651 0.251266049 0.258813181 0.301984537 0.317859252 0.342768087 0.380808671 0.401991894 0.459151883 0.500060462 0.517406713 0.555082112 0.599034877 0.619602548 0.643868333 0.677801802 0.731857380 0.737078745 0.754327315 0.758898740 0.764732990 0.777381426 0.783209499 0.783315404 0.785772009 0.791596676 0.796194798 0.808393645 0.818611347 0.821570740 0.825726112 0.845416821 0.847369295 0.852809465 0.857262306 0.892583597 0.894612656 0.900585787 0.908589555 0.915399349 0.918562641 0.920962429 0.971812778 1.349084500 1.433705503</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="-1.5557902" y3="-1.20410809" z3="1.93384993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.39345072" y3="-1.92535927" z3="1.91641697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.63265434" y3="-1.75544899" z3="1.67536195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.74045327" y3="-0.46240663" z3="1.1335752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.45008503" y3="-0.5314321" z3="3.30078905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.58270459" y3="0.15831596" z3="3.30669435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.25518117" y3="-1.29527685" z3="4.07354953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.71115051" y3="0.23656816" z3="3.69983827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.5620851" y3="-0.46676653" z3="3.71226928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.92816732" y3="1.01048322" z3="2.93637002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.60954442" y3="0.8809139" z3="5.07748397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48437139" y3="1.53262711" z3="5.28086975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.72533279" y3="1.54263211" z3="5.13394884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.58154792" y3="-0.13871412" z3="6.22043072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89480949" y3="-0.59115053" z3="8.61889458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.46204425" y3="-1.52212777" z3="8.4401028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26880463" y3="-0.17682112" z3="9.58095491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.40504156" y3="-0.92721662" z3="8.81702341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.29272464" y3="-1.59253213" z3="9.69729253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.13866915" y3="0.00384396" z3="9.07151234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28139932" y3="-1.56207729" z3="7.60261375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.34413219" y3="-1.75460101" z3="7.85770149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.2806339" y3="-0.82744788" z3="6.77679307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.36120275" y3="-2.8548923" z3="7.08723783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23386051" y3="-3.21864636" z3="6.22741904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.3668117" y3="-2.61905275" z3="6.69397133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.45840045" y3="-3.96586977" z3="8.13151543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.14499709" y3="-3.68645374" z3="8.95174941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.84705931" y3="-4.89991873" z3="7.68341937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.52925344" y3="-4.19129553" z3="8.58283008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.03239075" y3="-1.28756247" z3="6.00324056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.18086633" y3="0.3514313" z3="7.48325249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.63354803" y3="1.30310955" z3="7.49007754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.23289097" y3="1.08556709" z3="7.23794475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.71421122" y3="1.99141482" z3="6.88628899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.27543376" y3="1.33879463" z3="7.51031942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.26252265" y3="0.37225116" z3="6.39368392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47490436" y3="0.47949079" z3="8.41816687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.51477153" y3="1.17650311" z3="9.27895718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.98963494" y3="-0.44373056" z3="8.74901718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.00983799" y3="0.14043755" z3="8.10047665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.95095064" y3="-0.43922925" z3="7.1603955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.60416902" y3="-0.50991316" z3="8.89397241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13702674" y3="1.38705738" z3="7.99137691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.39120501" y3="2.29439641" z3="7.19116878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.60313873" y3="1.63466954" z3="8.94706992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.5558,-1.2041,1.9338;-2.3935,-1.9254,1.9164;-.6327,-1.7554,1.6754;-1.7405,-.4624,1.1336;-1.4501,-.5314,3.3008;-.5827,.1583,3.3067;-1.2552,-1.2953,4.0735;-2.7112,.2366,3.6998;-3.5621,-.4668,3.7123;-2.9282,1.0105,2.9364;-2.6095,.8809,5.0775;-3.4844,1.5326,5.2809;-1.7253,1.5426,5.1339;-2.5815,-.1387,6.2204;-1.8948,-.5912,8.6189;-2.462,-1.5221,8.4401;-2.2688,-.1768,9.581;-.405,-.9272,8.817;-.2927,-1.5925,9.6973;.1387,.0038,9.0715;.2814,-1.5621,7.6026;1.3441,-1.7546,7.8577;.2806,-.8274,6.7768;-.3612,-2.8549,7.0872;.2339,-3.2186,6.2274;-1.3668,-2.6191,6.694;-.4584,-3.9659,8.1315;-1.145,-3.6865,8.9517;-.8471,-4.8999,7.6834;.5293,-4.1913,8.5828;-3.0324,-1.2876,6.0032;-2.1809,.3514,7.4833;-1.6335,1.3031,7.4901;-7.2329,1.0856,7.2379;-6.7142,1.9914,6.8863;-8.2754,1.3388,7.5103;-7.2625,.3723,6.3937;-6.4749,.4795,8.4182;-6.5148,1.1765,9.279;-6.9896,-.4437,8.749;-5.0098,.1404,8.1005;-4.951,-.4392,7.1604;-4.6042,-.5099,8.894;-4.137,1.3871,7.9914;-4.3912,2.2944,7.1912;-3.6031,1.6347,8.9471;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729187325782</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">0.001263363853 0.000297946432 0.034138739703 0.008571205196</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="132">-0.006721545 -0.000261725 0.000095500 0.000169749 0.000413838 0.000489563 0.000694316 0.000875079 0.001505757 0.002012846 0.002666484 0.003120667 0.003275257 0.004328170 0.004897265 0.005423271 0.005679076 0.006282226 0.007012745 0.007868554 0.010115814 0.010367407 0.012172936 0.015661383 0.016521440 0.019867617 0.022086068 0.024340157 0.026266446 0.029339105 0.031561275 0.032963759 0.033827327 0.034308675 0.040172351 0.041564235 0.044309191 0.047812976 0.048073518 0.050287673 0.050571898 0.050829355 0.051417102 0.051674452 0.053722102 0.055952627 0.057126177 0.058261403 0.060484635 0.061089685 0.066644839 0.071131682 0.074004109 0.075647881 0.076354847 0.077201989 0.078511752 0.081274312 0.083151219 0.088285641 0.092316457 0.094351489 0.098639511 0.103303015 0.108015574 0.112996657 0.113908342 0.114158142 0.114908808 0.119788494 0.131784657 0.135932510 0.138958351 0.140126341 0.152825508 0.155411209 0.160783518 0.161480139 0.172633746 0.175758535 0.177503914 0.182895880 0.186569304 0.204188164 0.212246914 0.216879532 0.218928429 0.238183899 0.251265565 0.258811940 0.302020735 0.317992468 0.342802672 0.380808989 0.402230949 0.459285273 0.500062421 0.517544987 0.555169102 0.599132985 0.619604739 0.643891415 0.677831742 0.731858697 0.737138799 0.754342088 0.758898761 0.764734641 0.777382154 0.783248262 0.783315685 0.785774096 0.791598892 0.796396827 0.808393309 0.818617630 0.821588049 0.825733835 0.845417593 0.847369437 0.852811798 0.857263387 0.892584180 0.894613315 0.900586494 0.908589557 0.915400833 0.918563742 0.920969045 0.971821050 1.349101606 1.433706670</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="-1.53713308" y3="-1.20127303" z3="1.932809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.37185298" y3="-1.92505971" z3="1.91284034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.61168343" y3="-1.74907117" z3="1.67748985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.72140586" y3="-0.46024211" z3="1.1318064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.43924825" y3="-0.52871269" z3="3.2997901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.57506309" y3="0.16435136" z3="3.30862322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.24428448" y3="-1.29159624" z3="4.07348622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.70480225" y3="0.2336707" z3="3.69372917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.552788" y3="-0.4726819" z3="3.70277632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.92156085" y3="1.00653898" z3="2.92929018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.61211064" y3="0.87811217" z3="5.07189837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.49155413" y3="1.52503993" z3="5.27151521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.73184537" y3="1.54475406" z3="5.13187342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.58351963" y3="-0.14142788" z3="6.21507036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89468225" y3="-0.58883725" z3="8.61497662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.46277451" y3="-1.52065652" z3="8.44105843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26647068" y3="-0.17076071" z3="9.57669795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.4042978" y3="-0.92396141" z3="8.80989166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.28842453" y3="-1.58518671" z3="9.6928489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.14016555" y3="0.0085196" z3="9.05780475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.27669508" y3="-1.56447131" z3="7.59505226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.3407722" y3="-1.75667" z3="7.84622487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.27239708" y3="-0.83352898" z3="6.76593478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.36941334" y3="-2.85936309" z3="7.0884023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.2232392" y3="-3.22917596" z3="6.22928756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.37561752" y3="-2.62395502" z3="6.69590577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.46604507" y3="-3.96365232" z3="8.13993771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.15819497" y3="-3.68447844" z3="8.95264925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.84400191" y3="-4.90197355" z3="7.69774468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.51773052" y3="-4.17875243" z3="8.59886025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.03416241" y3="-1.29081388" z3="5.99770319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.18178807" y3="0.35016531" z3="7.4769986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.63744743" y3="1.3035424" z3="7.48267345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.24021922" y3="1.09235657" z3="7.26018628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.72166708" y3="1.99883743" z3="6.91075862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.27903647" y3="1.34694254" z3="7.54445816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27997545" y3="0.38673961" z3="6.41048885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47378967" y3="0.47464191" z3="8.42818315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.5046439" y3="1.16441893" z3="9.29511565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.9874465" y3="-0.45008834" z3="8.75585136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.01186109" y3="0.13652639" z3="8.09490726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.96192835" y3="-0.43723312" z3="7.15094634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.59897469" y3="-0.51861861" z3="8.88060223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.14124577" y3="1.38454064" z3="7.98570869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.39595339" y3="2.2912474" z3="7.18577483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.60605434" y3="1.63175264" z3="8.94125565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.5371,-1.2013,1.9328;-2.3719,-1.9251,1.9128;-.6117,-1.7491,1.6775;-1.7214,-.4602,1.1318;-1.4392,-.5287,3.2998;-.5751,.1644,3.3086;-1.2443,-1.2916,4.0735;-2.7048,.2337,3.6937;-3.5528,-.4727,3.7028;-2.9216,1.0065,2.9293;-2.6121,.8781,5.0719;-3.4916,1.525,5.2715;-1.7318,1.5448,5.1319;-2.5835,-.1414,6.2151;-1.8947,-.5888,8.615;-2.4628,-1.5207,8.4411;-2.2665,-.1708,9.5767;-.4043,-.924,8.8099;-.2884,-1.5852,9.6928;.1402,.0085,9.0578;.2767,-1.5645,7.5951;1.3408,-1.7567,7.8462;.2724,-.8335,6.7659;-.3694,-2.8594,7.0884;.2232,-3.2292,6.2293;-1.3756,-2.624,6.6959;-.466,-3.9637,8.1399;-1.1582,-3.6845,8.9526;-.844,-4.902,7.6977;.5177,-4.1788,8.5989;-3.0342,-1.2908,5.9977;-2.1818,.3502,7.477;-1.6374,1.3035,7.4827;-7.2402,1.0924,7.2602;-6.7217,1.9988,6.9108;-8.279,1.3469,7.5445;-7.28,.3867,6.4105;-6.4738,.4746,8.4282;-6.5046,1.1644,9.2951;-6.9874,-.4501,8.7559;-5.0119,.1365,8.0949;-4.9619,-.4372,7.1509;-4.599,-.5186,8.8806;-4.1412,1.3845,7.9857;-4.396,2.2912,7.1858;-3.6061,1.6318,8.9413;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729183699124</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">0.001163012530 0.000256079329 0.026188133680 0.007763818665</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="132">-0.006753010 -0.000222749 0.000110293 0.000155538 0.000413875 0.000488721 0.000702928 0.000874893 0.001517971 0.002028834 0.002685540 0.003143050 0.003288644 0.004408141 0.005000523 0.005459054 0.005690497 0.006285180 0.007024542 0.007869857 0.010118583 0.010406538 0.012172978 0.015663381 0.016523678 0.019869759 0.022086226 0.024340819 0.026267043 0.029343607 0.031563132 0.032966885 0.033829234 0.034309199 0.040172383 0.041567712 0.044315899 0.047812936 0.048078761 0.050288065 0.050571464 0.050829402 0.051416979 0.051674254 0.053722748 0.055952602 0.057129525 0.058265751 0.060489626 0.061091555 0.066646513 0.071133006 0.074003217 0.075650157 0.076359176 0.077211252 0.078512524 0.081276457 0.083151791 0.088293567 0.092316969 0.094351518 0.098639701 0.103305068 0.108015591 0.112997619 0.113910361 0.114158096 0.114909144 0.119790668 0.131785372 0.135933139 0.138964392 0.140131674 0.152825776 0.155412137 0.160783967 0.161518231 0.172640850 0.175764716 0.177504186 0.182915720 0.186596641 0.204206100 0.212317939 0.216879355 0.218957559 0.238183792 0.251275435 0.258811003 0.302034228 0.318056983 0.342816604 0.380815307 0.402370717 0.459402746 0.500063145 0.517648428 0.555220928 0.599207392 0.619611011 0.643908898 0.677837878 0.731869827 0.737207671 0.754347482 0.758898753 0.764736690 0.777387607 0.783270080 0.783316223 0.785779828 0.791598912 0.796493609 0.808393137 0.818622302 0.821587965 0.825744403 0.845428008 0.847370496 0.852812454 0.857263758 0.892584652 0.894614488 0.900589296 0.908592285 0.915403574 0.918566550 0.920975369 0.971841813 1.349253016 1.433706778</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="-1.55942057" y3="-1.20294056" z3="1.93042331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.39776041" y3="-1.92288313" z3="1.91474319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.63787157" y3="-1.75508523" z3="1.66966935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.74479129" y3="-0.46069892" z3="1.13081791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.4503669" y3="-0.53142981" z3="3.29722689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.58247734" y3="0.15720408" z3="3.30160392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.2551544" y3="-1.29572166" z3="4.06938742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.70973022" y3="0.23739226" z3="3.69859495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.56137212" y3="-0.46466732" z3="3.71109344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.92643829" y3="1.01227817" z3="2.9360957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.60669037" y3="0.88011257" z3="5.07681665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48120769" y3="1.53223273" z3="5.28070716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.72202343" y3="1.54126608" z3="5.13336136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.57896262" y3="-0.1403957" z3="6.21920099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89408555" y3="-0.59138403" z3="8.61909371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.46094204" y3="-1.52294478" z3="8.44095264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26946586" y3="-0.17583163" z3="9.58033117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.40433241" y3="-0.92644092" z3="8.8190946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.29210894" y3="-1.59081449" z3="9.70009127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.13861997" y3="0.00526809" z3="9.07293321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28272386" y3="-1.56213472" z3="7.6053627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.34548254" y3="-1.75472776" z3="7.86098397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.28216292" y3="-0.82805644" z3="6.77910294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.36001757" y3="-2.8552615" z3="7.09073279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.2359446" y3="-3.22041366" z3="6.23211389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.36511536" y3="-2.61944142" z3="6.69597921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.45891285" y3="-3.96453555" z3="8.13664779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.15084898" y3="-3.68733851" z3="8.95126627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.83967093" y3="-4.90026653" z3="7.68924758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.52534459" y3="-4.18431859" z3="8.59434048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.02949057" y3="-1.28946798" z3="6.00087419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.17848367" y3="0.34962409" z3="7.4819776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.63341377" y3="1.3025624" z3="7.48952594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.2346128" y3="1.08996648" z3="7.24282426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.71547824" y3="1.9970339" z3="6.89548645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.27574787" y3="1.3431097" z3="7.5195915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.26749938" y3="0.38263405" z3="6.39415827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47484445" y3="0.47545591" z3="8.41710478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.51224539" y3="1.16692031" z3="9.28245835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.9895396" y3="-0.44938531" z3="8.74306847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.0106073" y3="0.13779035" z3="8.09406788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.95411983" y3="-0.43739451" z3="7.15117556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.60259608" y3="-0.51628392" z3="8.88330406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13903787" y3="1.38541939" z3="7.98897457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.3914077" y3="2.29365478" z3="7.18979807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.60535506" y3="1.63079546" z3="8.94548182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.5594,-1.2029,1.9304;-2.3978,-1.9229,1.9147;-.6379,-1.7551,1.6697;-1.7448,-.4607,1.1308;-1.4504,-.5314,3.2972;-.5825,.1572,3.3016;-1.2552,-1.2957,4.0694;-2.7097,.2374,3.6986;-3.5614,-.4647,3.7111;-2.9264,1.0123,2.9361;-2.6067,.8801,5.0768;-3.4812,1.5322,5.2807;-1.722,1.5413,5.1334;-2.579,-.1404,6.2192;-1.8941,-.5914,8.6191;-2.4609,-1.5229,8.441;-2.2695,-.1758,9.5803;-.4043,-.9264,8.8191;-.2921,-1.5908,9.7001;.1386,.0053,9.0729;.2827,-1.5621,7.6054;1.3455,-1.7547,7.861;.2822,-.8281,6.7791;-.36,-2.8553,7.0907;.2359,-3.2204,6.2321;-1.3651,-2.6194,6.696;-.4589,-3.9645,8.1366;-1.1508,-3.6873,8.9513;-.8397,-4.9003,7.6892;.5253,-4.1843,8.5943;-3.0295,-1.2895,6.0009;-2.1785,.3496,7.482;-1.6334,1.3026,7.4895;-7.2346,1.09,7.2428;-6.7155,1.997,6.8955;-8.2757,1.3431,7.5196;-7.2675,.3826,6.3942;-6.4748,.4755,8.4171;-6.5122,1.1669,9.2825;-6.9895,-.4494,8.7431;-5.0106,.1378,8.0941;-4.9541,-.4374,7.1512;-4.6026,-.5163,8.8833;-4.139,1.3854,7.989;-4.3914,2.2937,7.1898;-3.6054,1.6308,8.9455;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729193090194</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">0.000243207403 0.000050847954 0.028652502092 0.008577151731</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001850272623 0.001233515082</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.006766299 -0.000450895 0.000044285 0.000154019 0.000413963 0.000487424 0.000705177 0.000872177 0.001525891 0.002033955 0.002698542 0.003158457 0.003304705 0.004428294 0.005048699 0.005484918 0.005702668 0.006285871 0.007037135 0.007871081 0.010118658 0.010427451 0.012172785 0.015666847 0.016522882 0.019872979 0.022086066 0.024341480 0.026267388 0.029346070 0.031563301 0.032968130 0.033829828 0.034309473 0.040172347 0.041569139 0.044318547 0.047812610 0.048085254 0.050287973 0.050573171 0.050830108 0.051417146 0.051674514 0.053722772 0.055953077 0.057133422 0.058271140 0.060490517 0.061093941 0.066647303 0.071132888 0.074004184 0.075650340 0.076361618 0.077212944 0.078512262 0.081279438 0.083151780 0.088296301 0.092316706 0.094350940 0.098639598 0.103305876 0.108015690 0.112999314 0.113910723 0.114158197 0.114909685 0.119792511 0.131785669 0.135933284 0.138965908 0.140133334 0.152826794 0.155415220 0.160783730 0.161531061 0.172642352 0.175767221 0.177504330 0.182924239 0.186610096 0.204222706 0.212350256 0.216880749 0.218986878 0.238200061 0.251291509 0.258813844 0.302044208 0.318080576 0.342821421 0.380815079 0.402419826 0.459439975 0.500063654 0.517679980 0.555232380 0.599228400 0.619611541 0.643917559 0.677838221 0.731872903 0.737224075 0.754349863 0.758898772 0.764736799 0.777393543 0.783274219 0.783318059 0.785782383 0.791598889 0.796519619 0.808393690 0.818623202 0.821587476 0.825748664 0.845435024 0.847371143 0.852812446 0.857263949 0.892585018 0.894617514 0.900589188 0.908596053 0.915405720 0.918568564 0.920981899 0.971844814 1.349296196 1.433709996</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="-1.56521984" y3="-1.20033852" z3="1.92063067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.40298048" y3="-1.92139507" z3="1.90613569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.64348542" y3="-1.75103791" z3="1.65614499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.75407077" y3="-0.45705675" z3="1.12280887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.45233668" y3="-0.53077706" z3="3.2884484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.58466674" y3="0.15843974" z3="3.29132432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.25455867" y3="-1.29615278" z3="4.05878473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.71101405" y3="0.23671958" z3="3.69494884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.56195148" y3="-0.46647545" z3="3.70916074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.93097495" y3="1.01236125" z3="2.93396867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.60454955" y3="0.87852723" z3="5.07354013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.47914685" y3="1.53011667" z3="5.27895399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.7202085" y3="1.54065036" z3="5.12828448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.5726218" y3="-0.14302188" z3="6.21551625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89250294" y3="-0.59291566" z3="8.61695261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.45678274" y3="-1.52532016" z3="8.43610719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2733846" y3="-0.17801164" z3="9.5762138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.40346938" y3="-0.9263181" z3="8.8250231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.29505008" y3="-1.5888644" z3="9.70785207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.13764873" y3="0.00621709" z3="9.07969271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28979628" y3="-1.56417604" z3="7.61619684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.35101516" y3="-1.75637688" z3="7.87761921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.2934134" y3="-0.83153861" z3="6.78872662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.35051683" y3="-2.85797711" z3="7.10085855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.24981269" y3="-3.22515085" z3="6.24634985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.35326495" y3="-2.62245154" z3="6.70027627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.45544665" y3="-3.96511402" z3="8.14841119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.14830223" y3="-3.68324103" z3="8.96183299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.83975041" y3="-4.90077933" z3="7.70144327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.52812905" y3="-4.1880324" z3="8.60828181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.01794201" y3="-1.29378458" z3="5.99581344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.17367664" y3="0.34700523" z3="7.47820873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.63243799" y3="1.30204342" z3="7.48788529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.24351731" y3="1.1045153" z3="7.25576574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.72645277" y3="2.01717364" z3="6.91946236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.28235898" y3="1.35428177" z3="7.54416188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.28340501" y3="0.41128655" z3="6.39539938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47610619" y3="0.46926664" z3="8.4149684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.50781924" y3="1.14611203" z3="9.29267257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.98914204" y3="-0.46102501" z3="8.72835745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.0138199" y3="0.1355259" z3="8.07803899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.96275606" y3="-0.42762127" z3="7.12716118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.60069423" y3="-0.52879258" z3="8.85642962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.14367918" y3="1.38427997" z3="7.9836618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.39235615" y3="2.29579615" z3="7.18750704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.61136381" y3="1.62388433" z3="8.94190548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.5652,-1.2003,1.9206;-2.403,-1.9214,1.9061;-.6435,-1.751,1.6561;-1.7541,-.4571,1.1228;-1.4523,-.5308,3.2884;-.5847,.1584,3.2913;-1.2546,-1.2962,4.0588;-2.711,.2367,3.6949;-3.562,-.4665,3.7092;-2.931,1.0124,2.934;-2.6045,.8785,5.0735;-3.4791,1.5301,5.279;-1.7202,1.5407,5.1283;-2.5726,-.143,6.2155;-1.8925,-.5929,8.617;-2.4568,-1.5253,8.4361;-2.2734,-.178,9.5762;-.4035,-.9263,8.825;-.2951,-1.5889,9.7079;.1376,.0062,9.0797;.2898,-1.5642,7.6162;1.351,-1.7564,7.8776;.2934,-.8315,6.7887;-.3505,-2.858,7.1009;.2498,-3.2252,6.2463;-1.3533,-2.6225,6.7003;-.4554,-3.9651,8.1484;-1.1483,-3.6832,8.9618;-.8398,-4.9008,7.7014;.5281,-4.188,8.6083;-3.0179,-1.2938,5.9958;-2.1737,.347,7.4782;-1.6324,1.302,7.4879;-7.2435,1.1045,7.2558;-6.7265,2.0172,6.9195;-8.2824,1.3543,7.5442;-7.2834,.4113,6.3954;-6.4761,.4693,8.415;-6.5078,1.1461,9.2927;-6.9891,-.461,8.7284;-5.0138,.1355,8.078;-4.9628,-.4276,7.1272;-4.6007,-.5288,8.8564;-4.1437,1.3843,7.9837;-4.3924,2.2958,7.1875;-3.6114,1.6239,8.9419;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729190074877</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">0.000976115099 0.000224797968 0.029939224834 0.008498034338</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="132">-0.006797464 0.000001576 0.000079120 0.000162384 0.000415122 0.000487497 0.000705167 0.000873386 0.001528557 0.002036746 0.002701189 0.003161761 0.003307755 0.004446145 0.005065572 0.005489748 0.005714511 0.006286226 0.007039809 0.007872439 0.010118672 0.010456776 0.012173798 0.015668167 0.016523121 0.019874259 0.022086137 0.024341861 0.026267447 0.029347811 0.031564726 0.032970613 0.033831763 0.034310203 0.040172409 0.041571181 0.044323714 0.047812669 0.048087032 0.050288047 0.050573644 0.050830296 0.051417284 0.051674951 0.053722800 0.055953013 0.057134885 0.058273938 0.060510034 0.061096130 0.066649329 0.071137142 0.074004748 0.075651663 0.076363697 0.077218912 0.078512946 0.081281306 0.083152781 0.088302050 0.092317824 0.094350996 0.098640038 0.103307394 0.108015864 0.112999737 0.113911252 0.114158256 0.114910112 0.119793350 0.131785998 0.135933432 0.138969843 0.140133718 0.152827026 0.155415980 0.160790132 0.161550072 0.172643052 0.175774318 0.177504678 0.182936821 0.186629406 0.204260475 0.212371209 0.216882007 0.219002964 0.238209898 0.251347161 0.258813587 0.302050180 0.318110918 0.342829869 0.380816144 0.402488101 0.459500681 0.500072883 0.517743046 0.555252610 0.599270258 0.619620228 0.643933401 0.677838533 0.731890601 0.737268853 0.754352721 0.758898775 0.764738197 0.777402067 0.783286038 0.783318249 0.785785616 0.791599027 0.796573643 0.808394524 0.818627613 0.821598652 0.825754650 0.845453703 0.847372193 0.852814226 0.857264083 0.892585216 0.894617600 0.900592713 0.908601037 0.915409402 0.918570028 0.920987447 0.971860654 1.349412106 1.433711529</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="-1.58969048" y3="-1.20056703" z3="1.91790577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.43172761" y3="-1.91645297" z3="1.90903479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.6734073" y3="-1.75651968" z3="1.64637735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.77968626" y3="-0.45560252" z3="1.12193015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.4636289" y3="-0.53274396" z3="3.28529471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.59192777" y3="0.15131837" z3="3.28282061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.2655243" y3="-1.29972025" z3="4.05397146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.71508581" y3="0.24192884" z3="3.70046064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.5706111" y3="-0.45543122" z3="3.7177984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.93416162" y3="1.02054147" z3="2.94238903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59691818" y3="0.87996916" z3="5.07977585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.46492551" y3="1.53854301" z3="5.29053595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70654676" y3="1.53392667" z3="5.13154995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.56877281" y3="-0.14328597" z3="6.22019666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89230497" y3="-0.59526582" z3="8.62276089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.45610307" y3="-1.52792889" z3="8.44011667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27559755" y3="-0.18116319" z3="9.58171324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.40334236" y3="-0.92730602" z3="8.83377588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.29637307" y3="-1.59199061" z3="9.71526531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.13590832" y3="0.00535422" z3="9.09222471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.2936289" y3="-1.56078947" z3="7.62445696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.35464897" y3="-1.75302579" z3="7.88783611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.29865098" y3="-0.82552639" z3="6.7992174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.34472778" y3="-2.85358603" z3="7.10334287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.25703511" y3="-3.2169241" z3="6.24785234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.34761967" y3="-2.61804012" z3="6.70254866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.44929897" y3="-3.96470639" z3="8.14683995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.14554354" y3="-3.68912606" z3="8.95826776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.82759501" y3="-4.89949244" z3="7.69564969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.53244466" y3="-4.18533256" z3="8.60943911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.01664222" y3="-1.29315599" z3="5.99881568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.17090342" y3="0.34533217" z3="7.48401498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.62963347" y3="1.30042522" z3="7.49513855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.23333197" y3="1.10001582" z3="7.23572024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.71255094" y3="2.01066205" z3="6.90035715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.27454003" y3="1.3510719" z3="7.51422265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.26620436" y3="0.40369099" z3="6.3778689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47640171" y3="0.46915431" z3="8.40304095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.51426773" y3="1.14891842" z3="9.27757265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.99278833" y3="-0.45926251" z3="8.71585867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.01199747" y3="0.13408979" z3="8.07814873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.95465507" y3="-0.43097079" z3="7.12937508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.60518832" y3="-0.52859599" z3="8.86059507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.14043033" y3="1.38240884" z3="7.98711829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.38608258" y3="2.29520444" z3="7.19174208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.60954744" y3="1.62041325" z3="8.94694973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.5897,-1.2006,1.9179;-2.4317,-1.9165,1.909;-.6734,-1.7565,1.6464;-1.7797,-.4556,1.1219;-1.4636,-.5327,3.2853;-.5919,.1513,3.2828;-1.2655,-1.2997,4.054;-2.7151,.2419,3.7005;-3.5706,-.4554,3.7178;-2.9342,1.0205,2.9424;-2.5969,.88,5.0798;-3.4649,1.5385,5.2905;-1.7065,1.5339,5.1315;-2.5688,-.1433,6.2202;-1.8923,-.5953,8.6228;-2.4561,-1.5279,8.4401;-2.2756,-.1812,9.5817;-.4033,-.9273,8.8338;-.2964,-1.592,9.7153;.1359,.0054,9.0922;.2936,-1.5608,7.6245;1.3546,-1.753,7.8878;.2987,-.8255,6.7992;-.3447,-2.8536,7.1033;.257,-3.2169,6.2479;-1.3476,-2.618,6.7025;-.4493,-3.9647,8.1468;-1.1455,-3.6891,8.9583;-.8276,-4.8995,7.6956;.5324,-4.1853,8.6094;-3.0166,-1.2932,5.9988;-2.1709,.3453,7.484;-1.6296,1.3004,7.4951;-7.2333,1.1,7.2357;-6.7126,2.0107,6.9004;-8.2745,1.3511,7.5142;-7.2662,.4037,6.3779;-6.4764,.4692,8.403;-6.5143,1.1489,9.2776;-6.9928,-.4593,8.7159;-5.012,.1341,8.0781;-4.9547,-.431,7.1294;-4.6052,-.5286,8.8606;-4.1404,1.3824,7.9871;-4.3861,2.2952,7.1917;-3.6095,1.6204,8.9469;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729196494909</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">0.000511565493 0.000091473748 0.036728217500 0.008513092911</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="132">-0.006823003 -0.000023757 0.000096202 0.000148801 0.000414785 0.000488020 0.000708093 0.000875076 0.001529546 0.002038409 0.002700936 0.003161648 0.003307881 0.004464844 0.005074993 0.005491047 0.005728721 0.006286862 0.007039398 0.007873060 0.010118727 0.010478109 0.012175503 0.015668139 0.016523278 0.019874338 0.022086204 0.024342334 0.026267500 0.029348402 0.031566108 0.032972771 0.033833119 0.034311706 0.040172555 0.041572670 0.044326802 0.047812671 0.048087170 0.050288254 0.050574907 0.050830537 0.051417429 0.051675232 0.053722653 0.055953379 0.057134938 0.058275606 0.060520046 0.061097107 0.066649871 0.071140874 0.074005624 0.075652892 0.076365223 0.077226535 0.078513516 0.081281839 0.083153433 0.088304098 0.092318723 0.094351094 0.098640125 0.103308368 0.108015965 0.112999871 0.113911198 0.114158410 0.114910288 0.119793397 0.131786157 0.135933426 0.138972082 0.140133970 0.152827756 0.155417069 0.160790980 0.161557570 0.172643303 0.175776793 0.177504885 0.182943026 0.186638092 0.204265369 0.212374465 0.216883457 0.219003977 0.238210901 0.251356912 0.258818903 0.302050334 0.318113537 0.342835113 0.380816701 0.402497111 0.459514105 0.500078397 0.517757796 0.555255795 0.599277030 0.619622196 0.643937132 0.677839578 0.731899999 0.737279965 0.754352732 0.758898812 0.764739013 0.777402834 0.783287309 0.783318198 0.785786510 0.791599201 0.796578766 0.808394932 0.818629523 0.821606713 0.825754922 0.845458481 0.847372333 0.852815040 0.857264260 0.892585734 0.894618517 0.900592976 0.908601034 0.915409703 0.918570599 0.920988663 0.971867414 1.349452195 1.433712217</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="-1.60766828" y3="-1.20252392" z3="1.92132237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.45451443" y3="-1.91260899" z3="1.91565149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.69617053" y3="-1.76483822" z3="1.6470073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.79520806" y3="-0.4566323" z3="1.12562168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.47249261" y3="-0.53532826" z3="3.28798747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.59652595" y3="0.14298762" z3="3.28215437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.27669382" y3="-1.30342011" z3="4.05601085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.71752701" y3="0.24720526" z3="3.70703949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.57732007" y3="-0.44471307" z3="3.72641978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.9337824" y3="1.02726519" z3="2.949615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59241093" y3="0.88452702" z3="5.08613145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.45737905" y3="1.54683384" z3="5.29948231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69885454" y3="1.5348274" z3="5.13592852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.56608849" y3="-0.13896638" z3="6.22616528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89049794" y3="-0.59476364" z3="8.62760361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.45516784" y3="-1.52634312" z3="8.44339278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27280906" y3="-0.1820669" z3="9.58726003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.40188736" y3="-0.92909221" z3="8.83734585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.29558595" y3="-1.59680241" z3="9.71655036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.13832968" y3="0.00208766" z3="9.09895997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29481207" y3="-1.55931586" z3="7.62632312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.35550845" y3="-1.75276297" z3="7.88941778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.3004753" y3="-0.82147078" z3="6.80348571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.34351491" y3="-2.85013932" z3="7.1008239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.25814651" y3="-3.21017759" z3="6.24418568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.34630559" y3="-2.61324931" z3="6.7011004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.44813525" y3="-3.96521455" z3="8.14000115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.1423159" y3="-3.69076483" z3="8.95416046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.83001429" y3="-4.89781675" z3="7.68580024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.53459634" y3="-4.18999128" z3="8.59950952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.0156186" y3="-1.28789717" z3="6.00468127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.16882176" y3="0.34810451" z3="7.4905616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.62573864" y3="1.30210004" z3="7.50257288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.22423543" y3="1.08755309" z3="7.21212082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.70439152" y3="1.9984834" z3="6.87559817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.26960163" y3="1.33579078" z3="7.47749443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.24406716" y3="0.38412818" z3="6.35964019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47634181" y3="0.46998781" z3="8.39306857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52590945" y3="1.15830966" z3="9.26066826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.99249441" y3="-0.45762247" z3="8.70925046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.00765705" y3="0.13595487" z3="8.08608208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.93924065" y3="-0.43835624" z3="7.14297043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.60680042" y3="-0.51871072" z3="8.87904663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13658597" y3="1.38469123" z3="7.99300044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.38311833" y3="2.29656092" z3="7.19628706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.60634406" y3="1.62464714" z3="8.95238703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6077,-1.2025,1.9213;-2.4545,-1.9126,1.9157;-.6962,-1.7648,1.647;-1.7952,-.4566,1.1256;-1.4725,-.5353,3.288;-.5965,.143,3.2822;-1.2767,-1.3034,4.056;-2.7175,.2472,3.707;-3.5773,-.4447,3.7264;-2.9338,1.0273,2.9496;-2.5924,.8845,5.0861;-3.4574,1.5468,5.2995;-1.6989,1.5348,5.1359;-2.5661,-.139,6.2262;-1.8905,-.5948,8.6276;-2.4552,-1.5263,8.4434;-2.2728,-.1821,9.5873;-.4019,-.9291,8.8373;-.2956,-1.5968,9.7166;.1383,.0021,9.099;.2948,-1.5593,7.6263;1.3555,-1.7528,7.8894;.3005,-.8215,6.8035;-.3435,-2.8501,7.1008;.2581,-3.2102,6.2442;-1.3463,-2.6132,6.7011;-.4481,-3.9652,8.14;-1.1423,-3.6908,8.9542;-.83,-4.8978,7.6858;.5346,-4.19,8.5995;-3.0156,-1.2879,6.0047;-2.1688,.3481,7.4906;-1.6257,1.3021,7.5026;-7.2242,1.0876,7.2121;-6.7044,1.9985,6.8756;-8.2696,1.3358,7.4775;-7.2441,.3841,6.3596;-6.4763,.47,8.3931;-6.5259,1.1583,9.2607;-6.9925,-.4576,8.7093;-5.0077,.136,8.0861;-4.9392,-.4384,7.143;-4.6068,-.5187,8.879;-4.1366,1.3847,7.993;-4.3831,2.2966,7.1963;-3.6063,1.6246,8.9524;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729198836098</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">0.000592717392 0.000121732158 0.028736767940 0.008514407363</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="132">-0.006876083 -0.000076335 0.000067861 0.000133616 0.000418445 0.000488574 0.000712566 0.000877319 0.001519504 0.002048345 0.002695479 0.003152382 0.003276109 0.004500035 0.005054983 0.005492077 0.005750490 0.006300547 0.007041652 0.007873288 0.010119765 0.010523516 0.012171962 0.015668926 0.016522974 0.019874346 0.022085879 0.024342555 0.026267916 0.029350410 0.031572773 0.032977411 0.033834057 0.034320781 0.040173187 0.041574783 0.044334981 0.047812780 0.048086511 0.050288547 0.050575429 0.050830928 0.051417281 0.051676079 0.053720820 0.055952470 0.057138574 0.058278511 0.060502291 0.061096326 0.066649442 0.071145317 0.074007097 0.075656246 0.076366690 0.077228482 0.078513402 0.081285045 0.083153187 0.088307111 0.092321934 0.094351582 0.098640512 0.103309648 0.108016043 0.113000384 0.113910150 0.114158479 0.114910870 0.119794324 0.131786766 0.135933746 0.138973302 0.140132770 0.152830647 0.155417604 0.160798037 0.161563590 0.172643930 0.175777313 0.177505736 0.182945031 0.186643813 0.204255993 0.212417179 0.216894494 0.219005623 0.238216741 0.251336346 0.258832902 0.302054595 0.318127217 0.342858107 0.380816943 0.402530731 0.459526776 0.500087205 0.517770193 0.555268588 0.599283592 0.619629688 0.643944810 0.677864619 0.731910254 0.737285068 0.754354365 0.758899346 0.764739335 0.777403414 0.783290726 0.783318363 0.785788855 0.791601669 0.796605015 0.808395276 0.818630734 0.821618897 0.825755781 0.845460869 0.847372974 0.852815494 0.857264775 0.892586130 0.894618553 0.900603719 0.908601545 0.915409742 0.918570882 0.920992155 0.971883278 1.349489466 1.433714539</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="-1.63241604" y3="-1.19709867" z3="1.91461336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.48216282" y3="-1.90416936" z3="1.91384787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.7249073" y3="-1.76257176" z3="1.63268981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.82312689" y3="-0.4490752" z3="1.1216447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.48431619" y3="-0.53233204" z3="3.28142451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.60493833" y3="0.14191459" z3="3.27060987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.28708167" y3="-1.30251928" z3="4.04708517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.72235769" y3="0.25611964" z3="3.71074158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.58614195" y3="-0.43091502" z3="3.73363619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.93907049" y3="1.03976467" z3="2.95721093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.58355123" y3="0.88846862" z3="5.09059031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.44034058" y3="1.558225" z3="5.31071417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68348017" y3="1.52919097" z3="5.13627111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.55980513" y3="-0.13739307" z3="6.22861404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88741466" y3="-0.59482844" z3="8.63154864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.45253682" y3="-1.52626072" z3="8.44692086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27078489" y3="-0.1817439" z3="9.59077979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.39917349" y3="-0.92932606" z3="8.84317104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.29394443" y3="-1.59623929" z3="9.72314095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.14091582" y3="0.00200234" z3="9.10436175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29826644" y3="-1.56082186" z3="7.63323704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.35881827" y3="-1.7545064" z3="7.89717049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.30465641" y3="-0.82383187" z3="6.80958377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.34059314" y3="-2.85205658" z3="7.10901934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.26207636" y3="-3.21462604" z3="6.25385961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.34265301" y3="-2.61481703" z3="6.70722673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.4479469" y3="-3.96467747" z3="8.1506114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.14606005" y3="-3.68973319" z3="8.96096272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.82571423" y3="-4.89886797" z3="7.69721054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.532859" y3="-4.186341" z3="8.61510175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.01063603" y3="-1.28585051" z3="6.00491255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.16370828" y3="0.34827723" z3="7.49428504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.62173756" y3="1.30297364" z3="7.50807946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.21503725" y3="1.07962455" z3="7.19482014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.69307989" y3="1.98947175" z3="6.85908202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.26219508" y3="1.32807553" z3="7.45307765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.22989214" y3="0.37428493" z3="6.34367852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47458795" y3="0.46464956" z3="8.38128959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52951742" y3="1.15346889" z3="9.24767549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.99210967" y3="-0.46263816" z3="8.69555919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.00393828" y3="0.13228911" z3="8.08332134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.92947395" y3="-0.4414868" z3="7.14105544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.60745123" y3="-0.52186864" z3="8.87807262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13376877" y3="1.38211081" z3="7.99466333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.37866244" y3="2.29514188" z3="7.19904915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.60524711" y3="1.62099882" z3="8.95566668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6324,-1.1971,1.9146;-2.4822,-1.9042,1.9138;-.7249,-1.7626,1.6327;-1.8231,-.4491,1.1216;-1.4843,-.5323,3.2814;-.6049,.1419,3.2706;-1.2871,-1.3025,4.0471;-2.7224,.2561,3.7107;-3.5861,-.4309,3.7336;-2.9391,1.0398,2.9572;-2.5836,.8885,5.0906;-3.4403,1.5582,5.3107;-1.6835,1.5292,5.1363;-2.5598,-.1374,6.2286;-1.8874,-.5948,8.6315;-2.4525,-1.5263,8.4469;-2.2708,-.1817,9.5908;-.3992,-.9293,8.8432;-.2939,-1.5962,9.7231;.1409,.002,9.1044;.2983,-1.5608,7.6332;1.3588,-1.7545,7.8972;.3047,-.8238,6.8096;-.3406,-2.8521,7.109;.2621,-3.2146,6.2539;-1.3427,-2.6148,6.7072;-.4479,-3.9647,8.1506;-1.1461,-3.6897,8.961;-.8257,-4.8989,7.6972;.5329,-4.1863,8.6151;-3.0106,-1.2859,6.0049;-2.1637,.3483,7.4943;-1.6217,1.303,7.5081;-7.215,1.0796,7.1948;-6.6931,1.9895,6.8591;-8.2622,1.3281,7.4531;-7.2299,.3743,6.3437;-6.4746,.4646,8.3813;-6.5295,1.1535,9.2477;-6.9921,-.4626,8.6956;-5.0039,.1323,8.0833;-4.9295,-.4415,7.1411;-4.6075,-.5219,8.8781;-4.1338,1.3821,7.9947;-4.3787,2.2951,7.199;-3.6052,1.621,8.9557;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729199953577</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">0.000775281185 0.000147138503 0.022102280175 0.008461165290</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="132">-0.007016868 -0.000178848 0.000039073 0.000108465 0.000426226 0.000485917 0.000718108 0.000865585 0.001548733 0.002054032 0.002693001 0.003137419 0.003263950 0.004580213 0.005036748 0.005500016 0.005803135 0.006322590 0.007069679 0.007876295 0.010124169 0.010645095 0.012204095 0.015672815 0.016525336 0.019876967 0.022094315 0.024343290 0.026268659 0.029353281 0.031585929 0.032988440 0.033854545 0.034354032 0.040175176 0.041576403 0.044350372 0.047813733 0.048097006 0.050287991 0.050574341 0.050831302 0.051417444 0.051676680 0.053723624 0.055953174 0.057142145 0.058279288 0.060449118 0.061098516 0.066649930 0.071157666 0.074008061 0.075656008 0.076365856 0.077234855 0.078513797 0.081284528 0.083154156 0.088322095 0.092330368 0.094352891 0.098641270 0.103313593 0.108016230 0.113000548 0.113910491 0.114158720 0.114911382 0.119795160 0.131790147 0.135938635 0.138973607 0.140129931 0.152837470 0.155420087 0.160854634 0.161567660 0.172650250 0.175786198 0.177507810 0.182946972 0.186663392 0.204221947 0.212448122 0.216904382 0.219000295 0.238233003 0.251305699 0.258830757 0.302058330 0.318151368 0.342882342 0.380844443 0.402581229 0.459539781 0.500188434 0.517786158 0.555287147 0.599288189 0.619656207 0.643975621 0.677931896 0.731959699 0.737290916 0.754354945 0.758901801 0.764739699 0.777417645 0.783297030 0.783322090 0.785791969 0.791606965 0.796631735 0.808403475 0.818632904 0.821713610 0.825758961 0.845469897 0.847372236 0.852818161 0.857265346 0.892586686 0.894620656 0.900598401 0.908600256 0.915409798 0.918572158 0.920992881 0.971929005 1.349606276 1.433716990</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="-1.64664393" y3="-1.18554328" z3="1.89968233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.50264586" y3="-1.8842153" z3="1.89673107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.74575216" y3="-1.75693102" z3="1.61067665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.83257268" y3="-0.43034123" z3="1.11252399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.48945082" y3="-0.53237047" z3="3.27054314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.60606073" y3="0.13612138" z3="3.26112828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.29526391" y3="-1.30874587" z3="4.0303479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.72156185" y3="0.26006678" z3="3.70828716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.58802453" y3="-0.42328921" z3="3.73259504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.93841377" y3="1.04640153" z3="2.95743067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.57687356" y3="0.88993183" z3="5.08907874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.43458696" y3="1.55947432" z3="5.3113737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.67665357" y3="1.53226414" z3="5.13294883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.54934072" y3="-0.13724929" z3="6.22638639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88259759" y3="-0.59250975" z3="8.63145828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.44747757" y3="-1.52406557" z3="8.44702006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26879224" y3="-0.17745836" z3="9.58870225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.39533774" y3="-0.92812741" z3="8.84872169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.29339972" y3="-1.59110578" z3="9.73206632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.14563112" y3="0.0036802" z3="9.10690947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30397573" y3="-1.56670944" z3="7.64361488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.36331421" y3="-1.76188144" z3="7.91124999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.31428418" y3="-0.8332599" z3="6.81687276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.33681174" y3="-2.8586289" z3="7.12343111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.26715058" y3="-3.22653941" z3="6.2715593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.33710787" y3="-2.62022829" z3="6.71775499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.4494081" y3="-3.96649924" z3="8.16953468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.14761" y3="-3.68544644" z3="8.97806738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.83026636" y3="-4.90146456" z3="7.71931282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.5304455" y3="-4.18993294" z3="8.63622816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.99541875" y3="-1.28712728" z3="6.00129026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.15541329" y3="0.34834636" z3="7.49159426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.61796145" y3="1.30548977" z3="7.50747169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.22053119" y3="1.07909237" z3="7.1973845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.70254887" y3="1.99364491" z3="6.86755806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.26668581" y3="1.32311967" z3="7.46212416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.23741368" y3="0.38132859" z3="6.34047967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47391028" y3="0.4561015" z3="8.37629038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52855844" y3="1.13868754" z3="9.24846581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.98741261" y3="-0.47568825" z3="8.68491505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.00291206" y3="0.12988648" z3="8.07239159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.92795774" y3="-0.43907024" z3="7.12626525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.60182875" y3="-0.52739442" z3="8.86332085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13741586" y3="1.38287091" z3="7.99001531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.38105542" y3="2.29641544" z3="7.19505896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.60909197" y3="1.61935578" z3="8.95102442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6466,-1.1855,1.8997;-2.5026,-1.8842,1.8967;-.7458,-1.7569,1.6107;-1.8326,-.4303,1.1125;-1.4895,-.5324,3.2705;-.6061,.1361,3.2611;-1.2953,-1.3087,4.0303;-2.7216,.2601,3.7083;-3.588,-.4233,3.7326;-2.9384,1.0464,2.9574;-2.5769,.8899,5.0891;-3.4346,1.5595,5.3114;-1.6767,1.5323,5.1329;-2.5493,-.1372,6.2264;-1.8826,-.5925,8.6315;-2.4475,-1.5241,8.447;-2.2688,-.1775,9.5887;-.3953,-.9281,8.8487;-.2934,-1.5911,9.7321;.1456,.0037,9.1069;.304,-1.5667,7.6436;1.3633,-1.7619,7.9112;.3143,-.8333,6.8169;-.3368,-2.8586,7.1234;.2672,-3.2265,6.2716;-1.3371,-2.6202,6.7178;-.4494,-3.9665,8.1695;-1.1476,-3.6854,8.9781;-.8303,-4.9015,7.7193;.5304,-4.1899,8.6362;-2.9954,-1.2871,6.0013;-2.1554,.3483,7.4916;-1.618,1.3055,7.5075;-7.2205,1.0791,7.1974;-6.7025,1.9936,6.8676;-8.2667,1.3231,7.4621;-7.2374,.3813,6.3405;-6.4739,.4561,8.3763;-6.5286,1.1387,9.2485;-6.9874,-.4757,8.6849;-5.0029,.1299,8.0724;-4.928,-.4391,7.1263;-4.6018,-.5274,8.8633;-4.1374,1.3829,7.99;-4.3811,2.2964,7.1951;-3.6091,1.6194,8.951;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729195523670</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">0.000995914666 0.000234705953 0.022952044416 0.008314821190</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="132">-0.007070383 -0.000158380 0.000047424 0.000114675 0.000425461 0.000489030 0.000720527 0.000867357 0.001551035 0.002054876 0.002708162 0.003138993 0.003267839 0.004591379 0.005035202 0.005510854 0.005864250 0.006332311 0.007087089 0.007879100 0.010125420 0.010689307 0.012221740 0.015674015 0.016528791 0.019877845 0.022100927 0.024346714 0.026269132 0.029354156 0.031589697 0.032990866 0.033868700 0.034378377 0.040176232 0.041576658 0.044355862 0.047815081 0.048099922 0.050288068 0.050574778 0.050831878 0.051417470 0.051677009 0.053723370 0.055953016 0.057142200 0.058281648 0.060448674 0.061101592 0.066652370 0.071161971 0.074008124 0.075656325 0.076366043 0.077238876 0.078514784 0.081287655 0.083155799 0.088322573 0.092337140 0.094356013 0.098641934 0.103315089 0.108016319 0.113001200 0.113913081 0.114158752 0.114911494 0.119796947 0.131797653 0.135939187 0.138974529 0.140138842 0.152843541 0.155421547 0.160879590 0.161568097 0.172656518 0.175797361 0.177509449 0.182947776 0.186686312 0.204219844 0.212450232 0.216907424 0.219001866 0.238260181 0.251303254 0.258844317 0.302059710 0.318157370 0.342939020 0.380869790 0.402591178 0.459569396 0.500234169 0.517789536 0.555290999 0.599290596 0.619656830 0.644035187 0.677975981 0.732005410 0.737302174 0.754357258 0.758905691 0.764739866 0.777420234 0.783296930 0.783325047 0.785801477 0.791611649 0.796647185 0.808410307 0.818633097 0.821788637 0.825765990 0.845493221 0.847374663 0.852819594 0.857265466 0.892587667 0.894620845 0.900630463 0.908601268 0.915410094 0.918572519 0.920994259 0.971973607 1.349701613 1.433718215</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="-1.63276391" y3="-1.17852839" z3="1.89947739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.48421102" y3="-1.88359712" z3="1.89234943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.72615825" y3="-1.74422778" z3="1.61482898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.82057632" y3="-0.42445826" z3="1.11148583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.48469987" y3="-0.52354523" z3="3.27109099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.60475088" y3="0.15000578" z3="3.26511246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.28851907" y3="-1.29895539" z3="4.03175802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.72206588" y3="0.26308266" z3="3.70538092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.58537634" y3="-0.42459281" z3="3.72863701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.9411972" y3="1.04827028" z3="2.95409461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.5804398" y3="0.8932529" z3="5.08585534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.4374031" y3="1.56154507" z3="5.30891886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68119097" y3="1.53510291" z3="5.12975712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.55214307" y3="-0.13323928" z3="6.22329434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88046476" y3="-0.58568349" z3="8.62827794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.44840026" y3="-1.51636533" z3="8.44944674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25962873" y3="-0.16766984" z3="9.58691045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.39274498" y3="-0.92418956" z3="8.83659914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.28628743" y3="-1.58134977" z3="9.72380059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.15274518" y3="0.00774153" z3="9.08436723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29588496" y3="-1.57351957" z3="7.63100678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.35664666" y3="-1.76889506" z3="7.89241995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.30197032" y3="-0.84677545" z3="6.79819467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.35157061" y3="-2.86807621" z3="7.1256806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.24737572" y3="-3.24560763" z3="6.27456888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.35239792" y3="-2.62957635" z3="6.72212742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.4637773" y3="-3.96628887" z3="8.18221437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.15816154" y3="-3.67665528" z3="8.99036019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.84826511" y3="-4.90399613" z3="7.74226486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.51632861" y3="-4.18794414" z3="8.64744196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.99774289" y3="-1.2834607" z3="5.99935386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.15884927" y3="0.3544973" z3="7.48910248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.6205443" y3="1.31125875" z3="7.50260808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.21590153" y3="1.06943268" z3="7.20223024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.70110352" y3="1.98545534" z3="6.87263927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.26488115" y3="1.30820794" z3="7.4638584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.22632963" y3="0.36999892" z3="6.34579123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.46917288" y3="0.45041502" z3="8.3823702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52572831" y3="1.13250325" z3="9.25362353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.98126726" y3="-0.48164068" z3="8.69097944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.99781269" y3="0.12656211" z3="8.0789355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.92344507" y3="-0.44565926" z3="7.13568622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.59589328" y3="-0.52666297" z3="8.87168848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13363697" y3="1.38026854" z3="7.98903233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.38318284" y3="2.29146663" z3="7.19262546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.60623432" y3="1.62254915" z3="8.94964046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6328,-1.1785,1.8995;-2.4842,-1.8836,1.8923;-.7262,-1.7442,1.6148;-1.8206,-.4245,1.1115;-1.4847,-.5235,3.2711;-.6048,.15,3.2651;-1.2885,-1.299,4.0318;-2.7221,.2631,3.7054;-3.5854,-.4246,3.7286;-2.9412,1.0483,2.9541;-2.5804,.8933,5.0859;-3.4374,1.5615,5.3089;-1.6812,1.5351,5.1298;-2.5521,-.1332,6.2233;-1.8805,-.5857,8.6283;-2.4484,-1.5164,8.4494;-2.2596,-.1677,9.5869;-.3927,-.9242,8.8366;-.2863,-1.5813,9.7238;.1527,.0077,9.0844;.2959,-1.5735,7.631;1.3566,-1.7689,7.8924;.302,-.8468,6.7982;-.3516,-2.8681,7.1257;.2474,-3.2456,6.2746;-1.3524,-2.6296,6.7221;-.4638,-3.9663,8.1822;-1.1582,-3.6767,8.9904;-.8483,-4.904,7.7423;.5163,-4.1879,8.6474;-2.9977,-1.2835,5.9994;-2.1588,.3545,7.4891;-1.6205,1.3113,7.5026;-7.2159,1.0694,7.2022;-6.7011,1.9855,6.8726;-8.2649,1.3082,7.4639;-7.2263,.37,6.3458;-6.4692,.4504,8.3824;-6.5257,1.1325,9.2536;-6.9813,-.4816,8.691;-4.9978,.1266,8.0789;-4.9234,-.4457,7.1357;-4.5959,-.5267,8.8717;-4.1336,1.3803,7.989;-4.3832,2.2915,7.1926;-3.6062,1.6225,8.9496;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729193671004</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">0.000792445663 0.000185724626 0.023792393506 0.008516414219</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="132">-0.007099873 -0.000082993 0.000046436 0.000159588 0.000427519 0.000489131 0.000717754 0.000879971 0.001550712 0.002055934 0.002722859 0.003142172 0.003269806 0.004591761 0.005035653 0.005529401 0.005903312 0.006339935 0.007096481 0.007882561 0.010125533 0.010707611 0.012233175 0.015675053 0.016533165 0.019878214 0.022106549 0.024349974 0.026269425 0.029354012 0.031590504 0.032990550 0.033875517 0.034395639 0.040176753 0.041576528 0.044356456 0.047816316 0.048102158 0.050288216 0.050574510 0.050832271 0.051417490 0.051677123 0.053723382 0.055952128 0.057142125 0.058283764 0.060462012 0.061101633 0.066654587 0.071161543 0.074007413 0.075656549 0.076366204 0.077240328 0.078515920 0.081289877 0.083157214 0.088322629 0.092342137 0.094359124 0.098642180 0.103315294 0.108016094 0.113001932 0.113915163 0.114158684 0.114911403 0.119799085 0.131804407 0.135939188 0.138975347 0.140149520 0.152846400 0.155422814 0.160895242 0.161568612 0.172676047 0.175810111 0.177509793 0.182947294 0.186703575 0.204219591 0.212448359 0.216909228 0.219001427 0.238282835 0.251304536 0.258857932 0.302062683 0.318168649 0.343004252 0.380890878 0.402597047 0.459595641 0.500300629 0.517789675 0.555294368 0.599292130 0.619658788 0.644101810 0.678000922 0.732046011 0.737314423 0.754358473 0.758909652 0.764740082 0.777422300 0.783296759 0.783325420 0.785808316 0.791615290 0.796673692 0.808414221 0.818634080 0.821880041 0.825778197 0.845514304 0.847377842 0.852819711 0.857265478 0.892589187 0.894620863 0.900655043 0.908602937 0.915415772 0.918576328 0.920997753 0.971991920 1.349718020 1.433718387</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="-1.62468194" y3="-1.18550279" z3="1.91294714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.47310531" y3="-1.89357712" z3="1.91052233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.7165169" y3="-1.74881889" z3="1.6307306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.81570358" y3="-0.4365159" z3="1.12108711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.47954487" y3="-0.52303638" z3="3.28067697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.60207853" y3="0.15337584" z3="3.27172138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.28135347" y3="-1.29381224" z3="4.04535707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.72040144" y3="0.2611" z3="3.7091406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.5818566" y3="-0.42878708" z3="3.73103182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.93917124" y3="1.04393724" z3="2.9553001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.58644723" y3="0.89455129" z3="5.08928226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.4493787" y3="1.55852071" z3="5.30857744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69074673" y3="1.54287727" z3="5.1364231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.55790607" y3="-0.13116658" z3="6.22721609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88160881" y3="-0.5866146" z3="8.62963075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.45129851" y3="-1.51645044" z3="8.45158062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25684987" y3="-0.16934478" z3="9.59012203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.39328372" y3="-0.92665223" z3="8.83175941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.28396878" y3="-1.58701806" z3="9.71608723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.15331546" y3="0.00413518" z3="9.08105224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29120607" y3="-1.57153068" z3="7.62147439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.35310145" y3="-1.76747868" z3="7.87819956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.2938738" y3="-0.84180267" z3="6.79142706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.35764443" y3="-2.86432614" z3="7.11367922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23749942" y3="-3.23794825" z3="6.25810901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.36074608" y3="-2.62490022" z3="6.71582639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.46403637" y3="-3.96669193" z3="8.16602587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.15397024" y3="-3.67983394" z3="8.97942606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.85179511" y3="-4.9024776" z3="7.7239411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.51912796" y3="-4.19083728" z3="8.6248157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.00637074" y3="-1.28025144" z3="6.00424871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.1620961" y3="0.35529333" z3="7.49232556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.62089394" y3="1.31039242" z3="7.5048746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.21106014" y3="1.06003497" z3="7.19018279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.69449936" y3="1.97163968" z3="6.8505923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.2603923" y3="1.30297111" z3="7.44331048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.21799263" y3="0.34908522" z3="6.34409523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47007456" y3="0.45910067" z3="8.38379703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53112809" y3="1.15605925" z3="9.24370588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.98324504" y3="-0.46848372" z3="8.70514973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.99718356" y3="0.13115225" z3="8.09286294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.91723952" y3="-0.45168818" z3="7.155905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.5996024" y3="-0.5136396" z3="8.89548087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13167606" y3="1.38379434" z3="7.99593164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.38325994" y3="2.29319108" z3="7.19792588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.60128407" y3="1.62843178" z3="8.95432899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6247,-1.1855,1.9129;-2.4731,-1.8936,1.9105;-.7165,-1.7488,1.6307;-1.8157,-.4365,1.1211;-1.4795,-.523,3.2807;-.6021,.1534,3.2717;-1.2814,-1.2938,4.0454;-2.7204,.2611,3.7091;-3.5819,-.4288,3.731;-2.9392,1.0439,2.9553;-2.5864,.8946,5.0893;-3.4494,1.5585,5.3086;-1.6907,1.5429,5.1364;-2.5579,-.1312,6.2272;-1.8816,-.5866,8.6296;-2.4513,-1.5165,8.4516;-2.2568,-.1693,9.5901;-.3933,-.9267,8.8318;-.284,-1.587,9.7161;.1533,.0041,9.0811;.2912,-1.5715,7.6215;1.3531,-1.7675,7.8782;.2939,-.8418,6.7914;-.3576,-2.8643,7.1137;.2375,-3.2379,6.2581;-1.3607,-2.6249,6.7158;-.464,-3.9667,8.166;-1.154,-3.6798,8.9794;-.8518,-4.9025,7.7239;.5191,-4.1908,8.6248;-3.0064,-1.2803,6.0042;-2.1621,.3553,7.4923;-1.6209,1.3104,7.5049;-7.2111,1.06,7.1902;-6.6945,1.9716,6.8506;-8.2604,1.303,7.4433;-7.218,.3491,6.3441;-6.4701,.4591,8.3838;-6.5311,1.1561,9.2437;-6.9832,-.4685,8.7051;-4.9972,.1312,8.0929;-4.9172,-.4517,7.1559;-4.5996,-.5136,8.8955;-4.1317,1.3838,7.9959;-4.3833,2.2932,7.1979;-3.6013,1.6284,8.9543;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729197819217</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">0.000705853980 0.000168241114 0.033679160900 0.008480302886</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="132">-0.007085270 -0.000151431 0.000056974 0.000144817 0.000388841 0.000485777 0.000728529 0.000859379 0.001548441 0.002047781 0.002722195 0.003144971 0.003298029 0.004587455 0.005018568 0.005550386 0.005962858 0.006351184 0.007103693 0.007894404 0.010138666 0.010702116 0.012237596 0.015695432 0.016540570 0.019886971 0.022114982 0.024353065 0.026270073 0.029358021 0.031590479 0.032992150 0.033879390 0.034411474 0.040177974 0.041576545 0.044355980 0.047816330 0.048110157 0.050287949 0.050573555 0.050832190 0.051417821 0.051677475 0.053735742 0.055952788 0.057140886 0.058283704 0.060463373 0.061104370 0.066654089 0.071167796 0.074007195 0.075659072 0.076372792 0.077241154 0.078517051 0.081288551 0.083157105 0.088326841 0.092342964 0.094358334 0.098653091 0.103315376 0.108015902 0.113004882 0.113918082 0.114158892 0.114911390 0.119801464 0.131813763 0.135950582 0.138973013 0.140147203 0.152851167 0.155424980 0.160904275 0.161571362 0.172685210 0.175816285 0.177509878 0.182947533 0.186724981 0.204235318 0.212453674 0.216921534 0.219010429 0.238297875 0.251322497 0.258860142 0.302065009 0.318184173 0.343069645 0.380976502 0.402607893 0.459603488 0.500339060 0.517792166 0.555302524 0.599292221 0.619690096 0.644149884 0.678037961 0.732049865 0.737318771 0.754358509 0.758914143 0.764741017 0.777441843 0.783296862 0.783328576 0.785808478 0.791618866 0.796680998 0.808442817 0.818635405 0.821943174 0.825792109 0.845542774 0.847379628 0.852821899 0.857266089 0.892594768 0.894625755 0.900670128 0.908604725 0.915416417 0.918576707 0.920998629 0.972010223 1.349722783 1.433751080</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="-1.6381874" y3="-1.18599356" z3="1.9147917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.49055279" y3="-1.88976453" z3="1.91241233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.73238538" y3="-1.75420213" z3="1.6324462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.82559637" y3="-0.43614097" z3="1.12281132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.4883149" y3="-0.52427854" z3="3.28293972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.60670712" y3="0.14691076" z3="3.2732275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.29353818" y3="-1.29632624" z3="4.04720313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.72365619" y3="0.26729387" z3="3.71395926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.58924101" y3="-0.41727031" z3="3.73761977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.93904176" y3="1.05181448" z3="2.96093536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.58151512" y3="0.8987137" z3="5.09379547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.43648153" y3="1.56958683" z3="5.31630784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68019758" y3="1.53728494" z3="5.13834034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.55803029" y3="-0.12685894" z3="6.23153783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88088598" y3="-0.58511095" z3="8.63329164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.45237759" y3="-1.51365709" z3="8.45424327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25496473" y3="-0.16821728" z3="9.59438875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.39310183" y3="-0.92833779" z3="8.83501734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.28583383" y3="-1.59196593" z3="9.71720815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.15514179" y3="0.00060863" z3="9.08803044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29182379" y3="-1.57046571" z3="7.62355526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.35294599" y3="-1.76898163" z3="7.88123164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.29710641" y3="-0.83791052" z3="6.79593309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.35782522" y3="-2.86074484" z3="7.11065432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23775667" y3="-3.23165263" z3="6.2543421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.36036584" y3="-2.61936708" z3="6.71292731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.46595436" y3="-3.96701578" z3="8.15888226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.15797428" y3="-3.68385454" z3="8.97132743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.85142265" y3="-4.90130729" z3="7.71263921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.51588185" y3="-4.19191189" z3="8.61937525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.01144422" y3="-1.27433634" z3="6.00937535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.16080131" y3="0.35869386" z3="7.49713604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.61598142" y3="1.31183275" z3="7.50930897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.20207427" y3="1.04217397" z3="7.1703472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.68290615" y3="1.9475828" z3="6.81816681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.25363017" y3="1.28956481" z3="7.41211371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.20359347" y3="0.31540606" z3="6.33662353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.46843947" y3="0.46177476" z3="8.37883331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53768542" y3="1.17091108" z3="9.22794614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.9818564" y3="-0.46213702" z3="8.70975184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.99240833" y3="0.13361311" z3="8.10293641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.90491631" y3="-0.45676417" z3="7.17183133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.60071629" y3="-0.50380187" z3="8.91370241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.12665973" y3="1.38621866" z3="8.00058874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.38092531" y3="2.29358339" z3="7.20021154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.5964351" y3="1.63526333" z3="8.95763969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6382,-1.186,1.9148;-2.4906,-1.8898,1.9124;-.7324,-1.7542,1.6324;-1.8256,-.4361,1.1228;-1.4883,-.5243,3.2829;-.6067,.1469,3.2732;-1.2935,-1.2963,4.0472;-2.7237,.2673,3.714;-3.5892,-.4173,3.7376;-2.939,1.0518,2.9609;-2.5815,.8987,5.0938;-3.4365,1.5696,5.3163;-1.6802,1.5373,5.1383;-2.558,-.1269,6.2315;-1.8809,-.5851,8.6333;-2.4524,-1.5137,8.4542;-2.255,-.1682,9.5944;-.3931,-.9283,8.835;-.2858,-1.592,9.7172;.1551,.0006,9.088;.2918,-1.5705,7.6236;1.3529,-1.769,7.8812;.2971,-.8379,6.7959;-.3578,-2.8607,7.1107;.2378,-3.2317,6.2543;-1.3604,-2.6194,6.7129;-.466,-3.967,8.1589;-1.158,-3.6839,8.9713;-.8514,-4.9013,7.7126;.5159,-4.1919,8.6194;-3.0114,-1.2743,6.0094;-2.1608,.3587,7.4971;-1.616,1.3118,7.5093;-7.2021,1.0422,7.1703;-6.6829,1.9476,6.8182;-8.2536,1.2896,7.4121;-7.2036,.3154,6.3366;-6.4684,.4618,8.3788;-6.5377,1.1709,9.2279;-6.9819,-.4621,8.7098;-4.9924,.1336,8.1029;-4.9049,-.4568,7.1718;-4.6007,-.5038,8.9137;-4.1267,1.3862,8.0006;-4.3809,2.2936,7.2002;-3.5964,1.6353,8.9576;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729197407318</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">0.000790666652 0.000195706949 0.034021648750 0.008499379780</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="132">-0.007127931 -0.000309358 0.000118587 0.000163124 0.000401837 0.000486285 0.000736834 0.000866797 0.001552615 0.002047676 0.002718654 0.003146360 0.003310015 0.004590142 0.005021371 0.005568739 0.006010290 0.006357808 0.007109379 0.007908827 0.010165887 0.010713299 0.012238577 0.015730931 0.016552189 0.019890558 0.022121994 0.024355400 0.026271076 0.029367113 0.031591021 0.032992859 0.033888189 0.034423569 0.040179121 0.041576533 0.044356548 0.047816636 0.048112084 0.050288105 0.050574006 0.050832429 0.051419390 0.051677689 0.053740403 0.055953628 0.057145521 0.058285812 0.060436400 0.061106566 0.066654270 0.071168657 0.074007945 0.075660249 0.076383074 0.077244800 0.078520208 0.081289112 0.083160086 0.088328763 0.092343573 0.094358503 0.098657201 0.103315524 0.108015864 0.113008379 0.113918213 0.114159564 0.114911649 0.119803241 0.131823958 0.135950610 0.138973541 0.140149018 0.152857101 0.155426695 0.160908407 0.161571699 0.172691549 0.175823469 0.177510255 0.182947846 0.186741978 0.204225828 0.212455927 0.216929581 0.219015926 0.238306469 0.251308302 0.258861518 0.302065365 0.318194187 0.343121895 0.380991935 0.402616182 0.459608927 0.500352139 0.517794180 0.555306304 0.599292433 0.619705797 0.644179924 0.678061384 0.732049910 0.737320724 0.754358640 0.758917335 0.764741875 0.777456090 0.783297201 0.783331884 0.785808593 0.791620947 0.796687371 0.808457732 0.818636517 0.821987400 0.825803883 0.845548723 0.847380331 0.852822906 0.857266749 0.892599524 0.894628771 0.900692369 0.908609112 0.915417337 0.918577004 0.920999343 0.972019290 1.349747580 1.433783836</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="-1.66502273" y3="-1.18222946" z3="1.90750301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.52146035" y3="-1.88080843" z3="1.91217463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.76640703" y3="-1.75538775" z3="1.61473342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.85575956" y3="-0.42920987" z3="1.11932865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.49829281" y3="-0.52442611" z3="3.27510357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.61355486" y3="0.14253432" z3="3.25878553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.30113511" y3="-1.2991333" z3="4.03609868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.72612993" y3="0.27252273" z3="3.71746822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.59536724" y3="-0.40759328" z3="3.74441969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.9428297" y3="1.06029754" z3="2.96812661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.57333066" y3="0.90059716" z3="5.09818042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.42723599" y3="1.57394157" z3="5.32549231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.66946231" y3="1.5385424" z3="5.13994164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.54817356" y3="-0.12780249" z3="6.2338042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25744787" y3="-0.17198687" z3="9.59738219">
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                        </atom>
                        <atom elementType="C" id="a18" x3="-0.39177967" y3="-0.92871752" z3="8.84475763">
                           <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="0.15378664" y3="0.00108985" z3="9.0994075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29735364" y3="-1.56945855" z3="7.63491203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.35788338" y3="-1.76746828" z3="7.89555622">
                           <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="-0.35068907" y3="-2.85947578" z3="7.11909295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.24742532" y3="-3.22997536" z3="6.26421756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.35207782" y3="-2.61759303" z3="6.71849809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.46238562" y3="-3.96625" z3="8.16637772">
                           <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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                        </atom>
                        <atom elementType="H" id="a30" x3="0.5185992" y3="-4.19306311" z3="8.62836481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.15522564" y3="0.35575845" z3="7.500804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.61390136" y3="1.31080944" z3="7.51643083">
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                        </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="a36" x3="-8.24701994" y3="1.28826099" z3="7.39291396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.19183549" y3="0.3177335" z3="6.31990966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.46791666" y3="0.45799149" z3="8.36611296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.54070036" y3="1.16626851" z3="9.21555492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.9832502" y3="-0.46592302" z3="8.69389986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.99107951" y3="0.1297856" z3="8.09624755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.89896455" y3="-0.46057715" z3="7.16496281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.60217415" y3="-0.50784046" z3="8.90888416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.125969" y3="1.38284918" z3="8.00080513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.37574184" y3="2.29240918" z3="7.20290115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.59713182" y3="1.62763144" z3="8.96006596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.665,-1.1822,1.9075;-2.5215,-1.8808,1.9122;-.7664,-1.7554,1.6147;-1.8558,-.4292,1.1193;-1.4983,-.5244,3.2751;-.6136,.1425,3.2588;-1.3011,-1.2991,4.0361;-2.7261,.2725,3.7175;-3.5954,-.4076,3.7444;-2.9428,1.0603,2.9681;-2.5733,.9006,5.0982;-3.4272,1.5739,5.3255;-1.6695,1.5385,5.1399;-2.5482,-.1278,6.2338;-1.8791,-.5879,8.6377;-2.4485,-1.5171,8.4563;-2.2574,-.172,9.5974;-.3918,-.9287,8.8448;-.2862,-1.592,9.7274;.1538,.0011,9.0994;.2974,-1.5695,7.6349;1.3579,-1.7675,7.8956;.3044,-.8365,6.8077;-.3507,-2.8595,7.1191;.2474,-3.23,6.2642;-1.3521,-2.6176,6.7185;-.4624,-3.9663,8.1664;-1.1556,-3.6823,8.9781;-.849,-4.8999,7.7187;.5186,-4.1931,8.6284;-2.9977,-1.2759,6.008;-2.1552,.3558,7.5008;-1.6139,1.3108,7.5164;-7.1947,1.041,7.1555;-6.6731,1.9469,6.8093;-8.247,1.2883,7.3929;-7.1918,.3177,6.3199;-6.4679,.458,8.3661;-6.5407,1.1663,9.2156;-6.9833,-.4659,8.6939;-4.9911,.1298,8.0962;-4.899,-.4606,7.165;-4.6022,-.5078,8.9089;-4.126,1.3828,8.0008;-4.3757,2.2924,7.2029;-3.5971,1.6276,8.9601;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729196454655</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">0.001385929778 0.000266123180 0.028647947426 0.008484296306</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="132">-0.007158903 -0.000093753 0.000096434 0.000161513 0.000403635 0.000486480 0.000746429 0.000871263 0.001554960 0.002047561 0.002722901 0.003148319 0.003315293 0.004605159 0.005021173 0.005574628 0.006063970 0.006365758 0.007117179 0.007933889 0.010212836 0.010716356 0.012238722 0.015778037 0.016580130 0.019895397 0.022134571 0.024359050 0.026271971 0.029378281 0.031591036 0.032994130 0.033891509 0.034445260 0.040181263 0.041576632 0.044356726 0.047817110 0.048113957 0.050288311 0.050574581 0.050832813 0.051422036 0.051678234 0.053739878 0.055953959 0.057145783 0.058287296 0.060445812 0.061111513 0.066654298 0.071170236 0.074010372 0.075663221 0.076399646 0.077246720 0.078523518 0.081292652 0.083161063 0.088329268 0.092344553 0.094358823 0.098657428 0.103315711 0.108016078 0.113013647 0.113918998 0.114159934 0.114912607 0.119804426 0.131840278 0.135952836 0.138973639 0.140150037 0.152870479 0.155434847 0.160917368 0.161571976 0.172700884 0.175824275 0.177511430 0.182949431 0.186788929 0.204224945 0.212456409 0.216960127 0.219026571 0.238319950 0.251332518 0.258862942 0.302065585 0.318200812 0.343208559 0.380990886 0.402625089 0.459620199 0.500362003 0.517799633 0.555319540 0.599292463 0.619705692 0.644254292 0.678141533 0.732054275 0.737324808 0.754358717 0.758925936 0.764744019 0.777480744 0.783298927 0.783346315 0.785808713 0.791628111 0.796698861 0.808507000 0.818636974 0.822032323 0.825817290 0.845553686 0.847388649 0.852824108 0.857274411 0.892606233 0.894635713 0.900699648 0.908616396 0.915417548 0.918580306 0.921001065 0.972078895 1.349825333 1.433967273</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="-1.68878836" y3="-1.18101799" z3="1.89990904">
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                        </atom>
                        <atom elementType="H" id="a2" x3="-2.5501083" y3="-1.87371979" z3="1.90712435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.79492614" y3="-1.75959277" z3="1.60124701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.8785001" y3="-0.42487281" z3="1.11436868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.51031422" y3="-0.52769415" z3="3.26865943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.62068103" y3="0.13258558" z3="3.24897036">
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                        </atom>
                        <atom elementType="H" id="a7" x3="-1.31475343" y3="-1.30547979" z3="4.02688593">
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                        <atom elementType="C" id="a8" x3="-2.72965765" y3="0.27717715" z3="3.72004691">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-3.60357964" y3="-0.39646228" z3="3.75056922">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-2.94470832" y3="1.06814273" z3="2.97367958">
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                        </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">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2612861" y3="-0.17364058" z3="9.59962748">
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                        </atom>
                        <atom elementType="C" id="a18" x3="-0.39204971" y3="-0.9305736" z3="8.85552533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.29181854" y3="-1.5960735" z3="9.7371423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30470408" y3="-1.5686842" z3="7.64865868">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.33885327" y3="-2.85826938" z3="7.12648598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.26330906" y3="-3.22489545" z3="6.27285466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.33921653" y3="-2.61763498" z3="6.72281015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="0.52802689" y3="-4.19426702" z3="8.63472601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.99483419" y3="-1.27615287" z3="6.00957177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.15065116" y3="0.35515394" z3="7.50350837">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-1.60934173" y3="1.31016781" z3="7.52053397">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.67567242" y3="1.9547286" z3="6.80780373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.24876728" y3="1.2875312" z3="7.38376355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.18882668" y3="0.32629787" z3="6.30748471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.46974226" y3="0.45510193" z3="8.35584178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.54630147" y3="1.15696967" z3="9.20993582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.98464384" y3="-0.47202467" z3="8.67483342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.99149447" y3="0.13026678" z3="8.08799674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.89758518" y3="-0.45457633" z3="7.15400639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.60401618" y3="-0.51185534" z3="8.89705785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.12625223" y3="1.38399175" z3="7.9993261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.37355474" y3="2.29498396" z3="7.20118779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.60003819" y3="1.62699658" z3="8.96005232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6888,-1.181,1.8999;-2.5501,-1.8737,1.9071;-.7949,-1.7596,1.6012;-1.8785,-.4249,1.1144;-1.5103,-.5277,3.2687;-.6207,.1326,3.249;-1.3148,-1.3055,4.0269;-2.7297,.2772,3.72;-3.6036,-.3965,3.7506;-2.9447,1.0681,2.9737;-2.5637,.9007,5.1009;-3.4071,1.5829,5.3334;-1.6526,1.526,5.1383;-2.5431,-.1284,6.2359;-1.8786,-.589,8.6411;-2.4476,-1.5182,8.4565;-2.2613,-.1736,9.5996;-.392,-.9306,8.8555;-.2918,-1.5961,9.7371;.1526,-.0014,9.1157;.3047,-1.5687,7.6487;1.3637,-1.7667,7.9153;.3164,-.8339,6.8232;-.3389,-2.8583,7.1265;.2633,-3.2249,6.2729;-1.3392,-2.6176,6.7228;-.4517,-3.9685,8.17;-1.1483,-3.6891,8.9799;-.8339,-4.9015,7.718;.528,-4.1943,8.6347;-2.9948,-1.2762,6.0096;-2.1507,.3552,7.5035;-1.6093,1.3102,7.5205;-7.1952,1.0448,7.1475;-6.6757,1.9547,6.8078;-8.2488,1.2875,7.3838;-7.1888,.3263,6.3075;-6.4697,.4551,8.3558;-6.5463,1.157,9.2099;-6.9846,-.472,8.6748;-4.9915,.1303,8.088;-4.8976,-.4546,7.154;-4.604,-.5119,8.8971;-4.1263,1.384,7.9993;-4.3736,2.295,7.2012;-3.6,1.627,8.9601;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729196676769</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
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               <array dataType="xsd:double" dictRef="g:value" size="4">0.001271300172 0.000210589997 0.028969730177 0.007755324594</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="132">-0.007183078 -0.000068338 0.000071855 0.000170333 0.000403789 0.000486003 0.000755938 0.000882208 0.001562163 0.002047549 0.002722822 0.003149488 0.003318859 0.004617156 0.005020267 0.005578854 0.006077817 0.006373494 0.007119216 0.007954068 0.010268040 0.010719249 0.012238696 0.015824985 0.016599928 0.019900251 0.022148304 0.024360800 0.026273003 0.029384123 0.031591243 0.032997662 0.033896957 0.034456029 0.040182910 0.041576760 0.044357125 0.047817535 0.048113964 0.050288454 0.050575348 0.050832990 0.051425921 0.051679489 0.053739577 0.055954446 0.057148637 0.058289568 0.060447233 0.061114989 0.066654615 0.071170874 0.074010988 0.075670612 0.076410143 0.077248560 0.078530172 0.081293628 0.083162831 0.088329589 0.092347141 0.094358903 0.098657772 0.103315822 0.108016204 0.113019579 0.113920393 0.114160335 0.114913006 0.119805355 0.131851346 0.135954331 0.138974120 0.140149587 0.152877283 0.155437428 0.160925437 0.161572161 0.172707720 0.175826427 0.177511680 0.182951539 0.186826435 0.204233518 0.212458893 0.216972195 0.219026331 0.238324863 0.251339658 0.258864899 0.302067139 0.318201951 0.343261859 0.380991683 0.402629651 0.459622744 0.500372807 0.517800585 0.555324239 0.599292505 0.619705885 0.644280812 0.678189257 0.732056061 0.737328007 0.754358739 0.758930290 0.764746369 0.777513969 0.783301163 0.783349033 0.785809375 0.791633549 0.796702184 0.808521901 0.818637257 0.822054074 0.825822780 0.845557985 0.847392213 0.852824117 0.857277714 0.892608531 0.894643091 0.900723265 0.908617900 0.915418019 0.918587370 0.921001338 0.972143076 1.349884722 1.434132687</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="-1.66517408" y3="-1.18577835" z3="1.90726745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.52186322" y3="-1.88409645" z3="1.91091982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.76595641" y3="-1.75911838" z3="1.61564442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.85479353" y3="-0.43283153" z3="1.11873394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.49953303" y3="-0.52808983" z3="3.27524121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.61421173" y3="0.1379875" z3="3.259534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.30348188" y3="-1.30286307" z3="4.03640445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.72677682" y3="0.26977852" z3="3.71714798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.59637438" y3="-0.40958167" z3="3.74438077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.94255697" y3="1.05753378" z3="2.96760895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.57288999" y3="0.89744147" z3="5.09752847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.42335344" y3="1.5733009" z3="5.32471205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.66728177" y3="1.53107648" z3="5.13864733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.55003703" y3="-0.13026488" z3="6.23375454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88108226" y3="-0.59004893" z3="8.63755602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.44942535" y3="-1.51964874" z3="8.4540963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26202009" y3="-0.1751742" z3="9.59685701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.39382397" y3="-0.92984257" z3="8.8481487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.29033539" y3="-1.59525791" z3="9.72944358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.15021461" y3="-0.00006852" z3="9.10686569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30012747" y3="-1.56687536" z3="7.63912957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.36009268" y3="-1.76389632" z3="7.90272336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.30876475" y3="-0.83186544" z3="6.81375915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.34385876" y3="-2.85685035" z3="7.11834061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.25665813" y3="-3.22320639" z3="6.26345325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.34520147" y3="-2.6166202" z3="6.71683312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.45417402" y3="-3.96713145" z3="8.16206184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.14929748" y3="-3.68771466" z3="8.97338289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.83721156" y3="-4.90032851" z3="7.7110122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.52655112" y3="-4.19258554" z3="8.6248594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.00119261" y3="-1.27818947" z3="6.00871398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.15599763" y3="0.35387116" z3="7.50051425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.61393859" y3="1.30848915" z3="7.5158912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.19966802" y3="1.05114705" z3="7.16092688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.67920236" y3="1.95951243" z3="6.81894401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.25162673" y3="1.29656333" z3="7.40169157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.19845667" y3="0.3327362" z3="6.32084366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47054317" y3="0.45983395" z3="8.36626372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.54122793" y3="1.16225632" z3="9.22053296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.98619355" y3="-0.46583231" z3="8.68837125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.99440986" y3="0.13163453" z3="8.09167968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.90538905" y3="-0.45365798" z3="7.15734782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.60466462" y3="-0.5109133" z3="8.89954305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.12775351" y3="1.38394942" z3="7.99949628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.37572099" y3="2.29464449" z3="7.20171821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.5996777" y3="1.62703185" z3="8.95936162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6652,-1.1858,1.9073;-2.5219,-1.8841,1.9109;-.766,-1.7591,1.6156;-1.8548,-.4328,1.1187;-1.4995,-.5281,3.2752;-.6142,.138,3.2595;-1.3035,-1.3029,4.0364;-2.7268,.2698,3.7171;-3.5964,-.4096,3.7444;-2.9426,1.0575,2.9676;-2.5729,.8974,5.0975;-3.4234,1.5733,5.3247;-1.6673,1.5311,5.1386;-2.55,-.1303,6.2338;-1.8811,-.59,8.6376;-2.4494,-1.5196,8.4541;-2.262,-.1752,9.5969;-.3938,-.9298,8.8481;-.2903,-1.5953,9.7294;.1502,-.0001,9.1069;.3001,-1.5669,7.6391;1.3601,-1.7639,7.9027;.3088,-.8319,6.8138;-.3439,-2.8569,7.1183;.2567,-3.2232,6.2635;-1.3452,-2.6166,6.7168;-.4542,-3.9671,8.1621;-1.1493,-3.6877,8.9734;-.8372,-4.9003,7.711;.5266,-4.1926,8.6249;-3.0012,-1.2782,6.0087;-2.156,.3539,7.5005;-1.6139,1.3085,7.5159;-7.1997,1.0511,7.1609;-6.6792,1.9595,6.8189;-8.2516,1.2966,7.4017;-7.1985,.3327,6.3208;-6.4705,.4598,8.3663;-6.5412,1.1623,9.2205;-6.9862,-.4658,8.6884;-4.9944,.1316,8.0917;-4.9054,-.4537,7.1573;-4.6047,-.5109,8.8995;-4.1278,1.3839,7.9995;-4.3757,2.2946,7.2017;-3.5997,1.627,8.9594;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729200948556</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">0.000140346879 0.000041281499 0.030369800831 0.008547153999</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003206341338 0.002137560892</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.007185263 -0.000160924 0.000051062 0.000170140 0.000404258 0.000484123 0.000758307 0.000882763 0.001560803 0.002047915 0.002721348 0.003150036 0.003320454 0.004613682 0.005017043 0.005582169 0.006085534 0.006376748 0.007118632 0.007961693 0.010285592 0.010718384 0.012239053 0.015832924 0.016612752 0.019901152 0.022154154 0.024362155 0.026273583 0.029386291 0.031591239 0.032998791 0.033898310 0.034461119 0.040183502 0.041576739 0.044356909 0.047817608 0.048113619 0.050288595 0.050575126 0.050833118 0.051426142 0.051679240 0.053740451 0.055954577 0.057148314 0.058288561 0.060444893 0.061115275 0.066654541 0.071170632 0.074010304 0.075673283 0.076412515 0.077248666 0.078532127 0.081293959 0.083161435 0.088329678 0.092348111 0.094359154 0.098657905 0.103315780 0.108016150 0.113020496 0.113920770 0.114160446 0.114913026 0.119805619 0.131856780 0.135955273 0.138974160 0.140148997 0.152880157 0.155437142 0.160932291 0.161572150 0.172713603 0.175827845 0.177511602 0.182951683 0.186837143 0.204236550 0.212458116 0.216974380 0.219026696 0.238332555 0.251337116 0.258864273 0.302067049 0.318202831 0.343276969 0.380992096 0.402631565 0.459625000 0.500381043 0.517800519 0.555326512 0.599292511 0.619706045 0.644293869 0.678202774 0.732056295 0.737329329 0.754358775 0.758931411 0.764746651 0.777519720 0.783301415 0.783350225 0.785809596 0.791634948 0.796704109 0.808524725 0.818637365 0.822064743 0.825824628 0.845561006 0.847392165 0.852824169 0.857278589 0.892608426 0.894643060 0.900726050 0.908617779 0.915417998 0.918589198 0.921001034 0.972154684 1.349888065 1.434142404</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="-1.67322838" y3="-1.19263104" z3="1.90586047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.53111557" y3="-1.88945373" z3="1.91100829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.7757314" y3="-1.76740633" z3="1.61217959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.8630845" y3="-0.43916491" z3="1.11792271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.50371622" y3="-0.53576938" z3="3.27370791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.61726869" y3="0.1288208" z3="3.25653893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.30778445" y3="-1.3110927" z3="4.03421985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.72877029" y3="0.26405902" z3="3.71807738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.59949985" y3="-0.41390458" z3="3.74635735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.94454537" y3="1.05240904" z3="2.96908248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.57216435" y3="0.89155249" z3="5.098488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.42233624" y3="1.56867877" z3="5.3256782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.665701" y3="1.52518376" z3="5.13872332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.54912316" y3="-0.13678564" z3="6.23466922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88497525" y3="-0.59808004" z3="8.63903915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.44835688" y3="-1.52946521" z3="8.45000079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27365024" y3="-0.18698995" z3="9.59685431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.39771617" y3="-0.93178382" z3="8.85815463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.29681197" y3="-1.60101366" z3="9.73689647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.14002734" y3="-0.00072985" z3="9.12498836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30678538" y3="-1.55908585" z3="7.65007419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.36590055" y3="-1.75334759" z3="7.91927497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.31750559" y3="-0.81926608" z3="6.82902211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.32893028" y3="-2.84861029" z3="7.11777763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.27721485" y3="-3.2067884" z3="6.26331799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.32972221" y3="-2.61056281" z3="6.71335204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.43904153" y3="-3.96613122" z3="8.15390599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.1383918" y3="-3.69432827" z3="8.96429439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.81690071" y3="-4.89803303" z3="7.6954918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.54084061" y3="-4.19078142" z3="8.61898012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.99848371" y3="-1.28504007" z3="6.00824953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.15617851" y3="0.34622956" z3="7.50161271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.6154048" y3="1.30155616" z3="7.5188363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.20312621" y3="1.07156923" z3="7.16437061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.68072769" y3="1.9823961" z3="6.83215331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.25431866" y3="1.3167833" z3="7.40878429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.20402368" y3="0.363106" z3="6.31565951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47477939" y3="0.46393159" z3="8.36236814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.54075957" y3="1.15771516" z3="9.22443993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.99376064" y3="-0.46297142" z3="8.67601106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.00057297" y3="0.1322471" z3="8.08163846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.91497726" y3="-0.4459231" z3="7.14221129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.61111914" y3="-0.51832343" z3="8.88366369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13068699" y3="1.38240228" z3="7.99872053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.37125125" y3="2.29706241" z3="7.20430782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.60350614" y3="1.61821727" z3="8.96092243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6732,-1.1926,1.9059;-2.5311,-1.8895,1.911;-.7757,-1.7674,1.6122;-1.8631,-.4392,1.1179;-1.5037,-.5358,3.2737;-.6173,.1288,3.2565;-1.3078,-1.3111,4.0342;-2.7288,.2641,3.7181;-3.5995,-.4139,3.7464;-2.9445,1.0524,2.9691;-2.5722,.8916,5.0985;-3.4223,1.5687,5.3257;-1.6657,1.5252,5.1387;-2.5491,-.1368,6.2347;-1.885,-.5981,8.639;-2.4484,-1.5295,8.45;-2.2737,-.187,9.5969;-.3977,-.9318,8.8582;-.2968,-1.601,9.7369;.14,-.0007,9.125;.3068,-1.5591,7.6501;1.3659,-1.7533,7.9193;.3175,-.8193,6.829;-.3289,-2.8486,7.1178;.2772,-3.2068,6.2633;-1.3297,-2.6106,6.7134;-.439,-3.9661,8.1539;-1.1384,-3.6943,8.9643;-.8169,-4.898,7.6955;.5408,-4.1908,8.619;-2.9985,-1.285,6.0082;-2.1562,.3462,7.5016;-1.6154,1.3016,7.5188;-7.2031,1.0716,7.1644;-6.6807,1.9824,6.8322;-8.2543,1.3168,7.4088;-7.204,.3631,6.3157;-6.4748,.4639,8.3624;-6.5408,1.1577,9.2244;-6.9938,-.463,8.676;-5.0006,.1322,8.0816;-4.915,-.4459,7.1422;-4.6111,-.5183,8.8837;-4.1307,1.3824,7.9987;-4.3713,2.2971,7.2043;-3.6035,1.6182,8.9609;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729198310644</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">0.001011355554 0.000173953797 0.030701431830 0.008491179616</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="132">-0.007192571 0.000011017 0.000087709 0.000167559 0.000414313 0.000485252 0.000761242 0.000882990 0.001555959 0.002044300 0.002722307 0.003151666 0.003319735 0.004619247 0.005017497 0.005587098 0.006084205 0.006379512 0.007118739 0.007966638 0.010308773 0.010718612 0.012239680 0.015846493 0.016619104 0.019902883 0.022159572 0.024363083 0.026273778 0.029387129 0.031591568 0.033001304 0.033904559 0.034471353 0.040183865 0.041576802 0.044357985 0.047818023 0.048119346 0.050288941 0.050575514 0.050833301 0.051428086 0.051679986 0.053741118 0.055955701 0.057149274 0.058290016 0.060450830 0.061116636 0.066654828 0.071173206 0.074011421 0.075679327 0.076415774 0.077252294 0.078535062 0.081293298 0.083164386 0.088329946 0.092350301 0.094359256 0.098658111 0.103316047 0.108016422 0.113021670 0.113921944 0.114161109 0.114913301 0.119805784 0.131861514 0.135956181 0.138974929 0.140147054 0.152883253 0.155439973 0.160941545 0.161572425 0.172715462 0.175828191 0.177511818 0.182953314 0.186854774 0.204248628 0.212460157 0.216980064 0.219025964 0.238343068 0.251356205 0.258863291 0.302066808 0.318202548 0.343298241 0.380991645 0.402632667 0.459625186 0.500385538 0.517801767 0.555330475 0.599292660 0.619705846 0.644308369 0.678238276 0.732057996 0.737330749 0.754358772 0.758933779 0.764748022 0.777554754 0.783302614 0.783349541 0.785810323 0.791639352 0.796706048 0.808538379 0.818637555 0.822082702 0.825825266 0.845567959 0.847395788 0.852824487 0.857280651 0.892609309 0.894644606 0.900739883 0.908618513 0.915419630 0.918592387 0.921002206 0.972197298 1.349928118 1.434257187</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="-1.64813752" y3="-1.19217984" z3="1.91017589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.50189515" y3="-1.89409486" z3="1.9104572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.74502997" y3="-1.76196765" z3="1.62359545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.837034" y3="-0.44103096" z3="1.11982799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.49193586" y3="-0.53224025" z3="3.2781848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.60927337" y3="0.13745002" z3="3.26598031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.29624809" y3="-1.30529389" z3="4.04113502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.72458257" y3="0.2610062" z3="3.71346378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.59127613" y3="-0.42216906" z3="3.7384183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.94067358" y3="1.04654079" z3="2.96166389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.57901416" y3="0.89155116" z3="5.09355377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.43375742" y3="1.5636839" z3="5.31636747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.67679055" y3="1.53010895" z3="5.13719101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.5551318" y3="-0.13506058" z3="6.23094768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88504371" y3="-0.59388806" z3="8.63423658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.45090249" y3="-1.5246079" z3="8.4488122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26912431" y3="-0.18055434" z3="9.59298684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.39753435" y3="-0.93034311" z3="8.8480046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.29458944" y3="-1.59759373" z3="9.72798149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.14344777" y3="0.00018072" z3="9.11028999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30097053" y3="-1.56257309" z3="7.63914415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.36060614" y3="-1.75834101" z3="7.90501799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.31030275" y3="-0.82515528" z3="6.81593579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.33920308" y3="-2.85226769" z3="7.11300007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.26395473" y3="-3.21487303" z3="6.25837461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.340324" y3="-2.61313504" z3="6.71014617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.44952687" y3="-3.96583038" z3="8.15323369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.14720625" y3="-3.6901197" z3="8.96365215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.82952261" y3="-4.89858946" z3="7.69860149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.53063328" y3="-4.1904796" z3="8.61774659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.00612472" y3="-1.28321121" z3="6.0068078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.15929636" y3="0.34958101" z3="7.49674049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.61708989" y3="1.30410139" z3="7.51139867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.20947458" y3="1.06657832" z3="7.17945705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.68669289" y3="1.973544" z3="6.83720614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.25727909" y3="1.31720552" z3="7.43151462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.22098834" y3="0.35312699" z3="6.33557688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47301325" y3="0.46460313" z3="8.37499712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53393763" y3="1.16198301" z3="9.23433691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.9895328" y3="-0.46107337" z3="8.6957723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.00012552" y3="0.13328092" z3="8.08678885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.91959768" y3="-0.44553233" z3="7.1477137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.60630579" y3="-0.51601207" z3="8.88723014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13136986" y3="1.38399278" z3="7.99687399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.37702885" y3="2.2961467" z3="7.20046033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.60226948" y3="1.62400822" z3="8.95688627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6481,-1.1922,1.9102;-2.5019,-1.8941,1.9105;-.745,-1.762,1.6236;-1.837,-.441,1.1198;-1.4919,-.5322,3.2782;-.6093,.1375,3.266;-1.2962,-1.3053,4.0411;-2.7246,.261,3.7135;-3.5913,-.4222,3.7384;-2.9407,1.0465,2.9617;-2.579,.8916,5.0936;-3.4338,1.5637,5.3164;-1.6768,1.5301,5.1372;-2.5551,-.1351,6.2309;-1.885,-.5939,8.6342;-2.4509,-1.5246,8.4488;-2.2691,-.1806,9.593;-.3975,-.9303,8.848;-.2946,-1.5976,9.728;.1434,.0002,9.1103;.301,-1.5626,7.6391;1.3606,-1.7583,7.905;.3103,-.8252,6.8159;-.3392,-2.8523,7.113;.264,-3.2149,6.2584;-1.3403,-2.6131,6.7101;-.4495,-3.9658,8.1532;-1.1472,-3.6901,8.9637;-.8295,-4.8986,7.6986;.5306,-4.1905,8.6177;-3.0061,-1.2832,6.0068;-2.1593,.3496,7.4967;-1.6171,1.3041,7.5114;-7.2095,1.0666,7.1795;-6.6867,1.9735,6.8372;-8.2573,1.3172,7.4315;-7.221,.3531,6.3356;-6.473,.4646,8.375;-6.5339,1.162,9.2343;-6.9895,-.4611,8.6958;-5.0001,.1333,8.0868;-4.9196,-.4455,7.1477;-4.6063,-.516,8.8872;-4.1314,1.384,7.9969;-4.377,2.2961,7.2005;-3.6023,1.624,8.9569;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729201212364</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">0.000230911250 0.000052272695 0.018946724814 0.006050763236</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001948800679 0.001299200453</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.007200073 0.000041384 0.000090673 0.000157773 0.000405790 0.000486651 0.000741789 0.000853089 0.001540548 0.002031067 0.002695022 0.003149757 0.003319518 0.004627585 0.005019718 0.005592331 0.006082980 0.006381402 0.007119908 0.007966938 0.010309562 0.010728681 0.012242123 0.015847196 0.016620392 0.019903919 0.022161510 0.024364216 0.026273813 0.029386926 0.031592243 0.033004704 0.033922447 0.034482860 0.040184075 0.041577162 0.044360002 0.047818623 0.048140480 0.050289188 0.050575554 0.050833416 0.051428152 0.051679997 0.053742811 0.055955060 0.057151596 0.058289632 0.060452141 0.061116647 0.066654855 0.071193594 0.074010110 0.075691564 0.076415222 0.077252364 0.078534752 0.081292915 0.083163524 0.088331529 0.092351510 0.094359733 0.098658347 0.103315853 0.108016107 0.113021973 0.113922653 0.114161577 0.114912865 0.119806062 0.131861453 0.135960447 0.138972171 0.140148515 0.152884568 0.155439532 0.160947423 0.161572418 0.172714730 0.175836037 0.177511915 0.182952476 0.186857784 0.204246126 0.212460078 0.216979811 0.219029848 0.238345834 0.251388786 0.258869318 0.302066994 0.318202635 0.343305648 0.381022051 0.402635467 0.459627899 0.500427993 0.517801978 0.555331000 0.599292805 0.619721783 0.644315319 0.678242668 0.732059998 0.737330950 0.754358996 0.758933954 0.764747934 0.777599089 0.783302713 0.783342525 0.785811065 0.791640449 0.796708487 0.808539885 0.818637793 0.822115595 0.825828294 0.845570557 0.847395979 0.852824609 0.857280005 0.892609909 0.894646167 0.900775665 0.908618390 0.915419724 0.918590977 0.921011100 0.972196967 1.349931212 1.434264625</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="-1.6342777" y3="-1.19393853" z3="1.91798497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.4849037" y3="-1.8995781" z3="1.91783015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.72790648" y3="-1.76074317" z3="1.6360088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.82398701" y3="-0.44596049" z3="1.12472621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.48520809" y3="-0.52920017" z3="3.28445506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.60548468" y3="0.14431877" z3="3.27311561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.28827123" y3="-1.29936328" z3="4.05015692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.72265941" y3="0.25995545" z3="3.71365385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.5867116" y3="-0.42658756" z3="3.7368025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.93908787" y3="1.04333094" z3="2.95972635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.58425682" y3="0.89300188" z3="5.09331664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.44250957" y3="1.56148687" z3="5.31363766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68509344" y3="1.53557155" z3="5.13907768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.55950901" y3="-0.13244315" z3="6.23141867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88457884" y3="-0.59038013" z3="8.63340438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.45285746" y3="-1.52039724" z3="8.45189265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26252977" y3="-0.17558996" z3="9.59395448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.39621918" y3="-0.92899422" z3="8.83855224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.2889124" y3="-1.59474499" z3="9.71915107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.14788913" y3="0.00115509" z3="9.09580136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29409884" y3="-1.56466341" z3="7.62656568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.35538831" y3="-1.76017937" z3="7.88607127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.29857637" y3="-0.82939501" z3="6.80137111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.34985005" y3="-2.85538785" z3="7.10753049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.24775141" y3="-3.22008222" z3="6.24978834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.35329402" y3="-2.61662839" z3="6.71030203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.45389392" y3="-3.96654393" z3="8.15093083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.14599742" y3="-3.68879839" z3="8.96550229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.83741184" y3="-4.89998006" z3="7.70074788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.52921964" y3="-4.19079199" z3="8.60936107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.01054879" y3="-1.28061434" z3="6.00853192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.16355092" y3="0.35318924" z3="7.49700785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.62032351" y3="1.30719212" z3="7.50999343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.20763457" y3="1.06367433" z3="7.18039789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.68693677" y3="1.97226969" z3="6.83944256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.25791667" y3="1.31057643" z3="7.42831348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.21255328" y3="0.34863522" z3="6.33691996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47283414" y3="0.46504796" z3="8.37884728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53638604" y3="1.16398334" z3="9.23669495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.98916789" y3="-0.46056722" z3="8.70017264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.99927406" y3="0.13364468" z3="8.09404495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.91719504" y3="-0.45036421" z3="7.15797115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.60604826" y3="-0.51128623" z3="8.89862721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13053117" y3="1.38427981" z3="7.99881265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.37929603" y3="2.29489677" z3="7.20115555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.60128387" y3="1.62744965" z3="8.95811655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6343,-1.1939,1.918;-2.4849,-1.8996,1.9178;-.7279,-1.7607,1.636;-1.824,-.446,1.1247;-1.4852,-.5292,3.2845;-.6055,.1443,3.2731;-1.2883,-1.2994,4.0502;-2.7227,.26,3.7137;-3.5867,-.4266,3.7368;-2.9391,1.0433,2.9597;-2.5843,.893,5.0933;-3.4425,1.5615,5.3136;-1.6851,1.5356,5.1391;-2.5595,-.1324,6.2314;-1.8846,-.5904,8.6334;-2.4529,-1.5204,8.4519;-2.2625,-.1756,9.594;-.3962,-.929,8.8386;-.2889,-1.5947,9.7192;.1479,.0012,9.0958;.2941,-1.5647,7.6266;1.3554,-1.7602,7.8861;.2986,-.8294,6.8014;-.3499,-2.8554,7.1075;.2478,-3.2201,6.2498;-1.3533,-2.6166,6.7103;-.4539,-3.9665,8.1509;-1.146,-3.6888,8.9655;-.8374,-4.9,7.7007;.5292,-4.1908,8.6094;-3.0105,-1.2806,6.0085;-2.1636,.3532,7.497;-1.6203,1.3072,7.51;-7.2076,1.0637,7.1804;-6.6869,1.9723,6.8394;-8.2579,1.3106,7.4283;-7.2126,.3486,6.3369;-6.4728,.465,8.3788;-6.5364,1.164,9.2367;-6.9892,-.4606,8.7002;-4.9993,.1336,8.094;-4.9172,-.4504,7.158;-4.606,-.5113,8.8986;-4.1305,1.3843,7.9988;-4.3793,2.2949,7.2012;-3.6013,1.6274,8.9581;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729200992685</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">0.000376589677 0.000081721134 0.011253020469 0.003628288681</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="132">-0.007234593 0.000021193 0.000068868 0.000156853 0.000470962 0.000483173 0.000740546 0.000834757 0.001558223 0.002025895 0.002714324 0.003157893 0.003329826 0.004634324 0.005004287 0.005575400 0.006084710 0.006390486 0.007122224 0.007972786 0.010324369 0.010744240 0.012256804 0.015878318 0.016622779 0.019905167 0.022165337 0.024366375 0.026274384 0.029389421 0.031592630 0.033016788 0.033976458 0.034500947 0.040185215 0.041578008 0.044361039 0.047819474 0.048178688 0.050289659 0.050573964 0.050833734 0.051428835 0.051679800 0.053750865 0.055953301 0.057146105 0.058291087 0.060426727 0.061122594 0.066655078 0.071242277 0.074008594 0.075696938 0.076419537 0.077256346 0.078536893 0.081292742 0.083163879 0.088335037 0.092353222 0.094360858 0.098668833 0.103315966 0.108016072 0.113024058 0.113925169 0.114163531 0.114912940 0.119806683 0.131865153 0.135967680 0.138971458 0.140172390 0.152889522 0.155442920 0.160959432 0.161573346 0.172717278 0.175854118 0.177512318 0.182952239 0.186868297 0.204293387 0.212461033 0.216981571 0.219020138 0.238351930 0.251411574 0.258874094 0.302067775 0.318209614 0.343332740 0.381158225 0.402643047 0.459636215 0.500519605 0.517804202 0.555333054 0.599293704 0.619771910 0.644335953 0.678260195 0.732073968 0.737333236 0.754359288 0.758936091 0.764748400 0.777666482 0.783303227 0.783350936 0.785812182 0.791642545 0.796714678 0.808551093 0.818639707 0.822188103 0.825832848 0.845574621 0.847396386 0.852825817 0.857284898 0.892613707 0.894651720 0.900897227 0.908619275 0.915422960 0.918590821 0.921013496 0.972226725 1.349949226 1.434321655</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="-1.64231552" y3="-1.19289764" z3="1.91325024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.49460383" y3="-1.89653338" z3="1.91353399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.73781524" y3="-1.7612873" z3="1.62849605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.83182616" y3="-0.4431257" z3="1.12167876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.48900181" y3="-0.53086151" z3="3.2805372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.60770447" y3="0.14056359" z3="3.26852978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.29256989" y3="-1.30265036" z3="4.04466844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.72369404" y3="0.26050681" z3="3.71334517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.58918493" y3="-0.4241568" z3="3.73755119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.94001335" y3="1.04513464" z3="2.96069021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.58115665" y3="0.89200967" z3="5.09325702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.43732126" y3="1.56254665" z3="5.315093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68026733" y3="1.53218195" z3="5.1377837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.55690661" y3="-0.1340973" z3="6.23093406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88487826" y3="-0.59236847" z3="8.63374671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.45167572" y3="-1.52284372" z3="8.44998631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26646626" y3="-0.17840335" z3="9.5932007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.39701511" y3="-0.92963829" z3="8.8440067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.29224173" y3="-1.59609025" z3="9.72435861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.14522489" y3="0.00079033" z3="9.10402263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29814036" y3="-1.56351902" z3="7.63402649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.35845789" y3="-1.75909332" z3="7.89732429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.3054493" y3="-0.82715381" z3="6.80986521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.34352326" y3="-2.85377416" z3="7.11109715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.25740666" y3="-3.21742359" z3="6.25535448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.34556" y3="-2.61489002" z3="6.71044794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.4513199" y3="-3.96613479" z3="8.15284589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.14651644" y3="-3.68928316" z3="8.96499632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.83302855" y3="-4.89919623" z3="7.70032754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.53007965" y3="-4.19073325" z3="8.61471985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.00787892" y3="-1.28231154" z3="6.00733646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.16114252" y3="0.35109197" z3="7.49667539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.61858549" y3="1.30543414" z3="7.51062793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.20895531" y3="1.06636767" z3="7.1807249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.68798799" y3="1.97518082" z3="6.84061612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.25816567" y3="1.31382357" z3="7.43114554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.21672554" y3="0.35367122" z3="6.33579111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47288268" y3="0.46429855" z3="8.37658751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53480317" y3="1.16117476" z3="9.23623564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.98922571" y3="-0.46184351" z3="8.69640401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.99977614" y3="0.13321754" z3="8.08923442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.91887323" y3="-0.44739143" z3="7.1511677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.60596997" y3="-0.5146033" z3="8.89101313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13105497" y3="1.38396543" z3="7.99727859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.37804718" y3="2.29547986" z3="7.20027056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.60204678" y3="1.62532222" z3="8.9571036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6423,-1.1929,1.9133;-2.4946,-1.8965,1.9135;-.7378,-1.7613,1.6285;-1.8318,-.4431,1.1217;-1.489,-.5309,3.2805;-.6077,.1406,3.2685;-1.2926,-1.3027,4.0447;-2.7237,.2605,3.7133;-3.5892,-.4242,3.7376;-2.94,1.0451,2.9607;-2.5812,.892,5.0933;-3.4373,1.5625,5.3151;-1.6803,1.5322,5.1378;-2.5569,-.1341,6.2309;-1.8849,-.5924,8.6337;-2.4517,-1.5228,8.45;-2.2665,-.1784,9.5932;-.397,-.9296,8.844;-.2922,-1.5961,9.7244;.1452,.0008,9.104;.2981,-1.5635,7.634;1.3585,-1.7591,7.8973;.3054,-.8272,6.8099;-.3435,-2.8538,7.1111;.2574,-3.2174,6.2554;-1.3456,-2.6149,6.7104;-.4513,-3.9661,8.1528;-1.1465,-3.6893,8.965;-.833,-4.8992,7.7003;.5301,-4.1907,8.6147;-3.0079,-1.2823,6.0073;-2.1611,.3511,7.4967;-1.6186,1.3054,7.5106;-7.209,1.0664,7.1807;-6.688,1.9752,6.8406;-8.2582,1.3138,7.4311;-7.2167,.3537,6.3358;-6.4729,.4643,8.3766;-6.5348,1.1612,9.2362;-6.9892,-.4618,8.6964;-4.9998,.1332,8.0892;-4.9189,-.4474,7.1512;-4.606,-.5146,8.891;-4.1311,1.384,7.9973;-4.378,2.2955,7.2003;-3.602,1.6253,8.9571;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729201779357</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">0.000055427763 0.000010960275 0.009748885240 0.002630084094</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.008118675183 0.005412450122</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.007253242 0.000013392 0.000099049 0.000161658 0.000473284 0.000480744 0.000735777 0.000834089 0.001571935 0.002028081 0.002720848 0.003160557 0.003332246 0.004630910 0.004976981 0.005552702 0.006086064 0.006393611 0.007122673 0.007974518 0.010328713 0.010755308 0.012260107 0.015887966 0.016619687 0.019905142 0.022165277 0.024366304 0.026274616 0.029390032 0.031592589 0.033022453 0.034002979 0.034503508 0.040185506 0.041578668 0.044363227 0.047820132 0.048206845 0.050289860 0.050574065 0.050834133 0.051429101 0.051680267 0.053750744 0.055954598 0.057143590 0.058292377 0.060409045 0.061125140 0.066655018 0.071271281 0.074009279 0.075706886 0.076420333 0.077258792 0.078537770 0.081293191 0.083162687 0.088336169 0.092354219 0.094361173 0.098669501 0.103316143 0.108016228 0.113024743 0.113926259 0.114163711 0.114912990 0.119807106 0.131865541 0.135971329 0.138972072 0.140181798 0.152891495 0.155441486 0.160966148 0.161573887 0.172718168 0.175862145 0.177511512 0.182952884 0.186871194 0.204329968 0.212462140 0.216979102 0.219016917 0.238364005 0.251456347 0.258877559 0.302068316 0.318211983 0.343341843 0.381230214 0.402648333 0.459637232 0.500603508 0.517805855 0.555332770 0.599294054 0.619785232 0.644340194 0.678264328 0.732077970 0.737334547 0.754359464 0.758936218 0.764748520 0.777739285 0.783303517 0.783348691 0.785813018 0.791643417 0.796715832 0.808550458 0.818640212 0.822237423 0.825834838 0.845574990 0.847395523 0.852826410 0.857284568 0.892613988 0.894652838 0.900943220 0.908620169 0.915423251 0.918592077 0.921014040 0.972223207 1.349951788 1.434313039</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="-1.64889491" y3="-1.19059624" z3="1.9113501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.50220087" y3="-1.8930466" z3="1.91240821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.74564814" y3="-1.76002285" z3="1.62454151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.83871926" y3="-0.43982465" z3="1.12078688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.49227408" y3="-0.52997682" z3="3.27900144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.61000107" y3="0.14018749" z3="3.26608711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.29572113" y3="-1.30270216" z3="4.04215946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.72506977" y3="0.2628651" z3="3.71457628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.59153525" y3="-0.42056428" z3="3.73970542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.94156624" y3="1.04836339" z3="2.96287355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.57928914" y3="0.89326982" z3="5.09465583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.43397318" y3="1.56514438" z3="5.3181321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.6771937" y3="1.53182673" z3="5.1381702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.55516565" y3="-0.13331959" z3="6.23189192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88387456" y3="-0.59199768" z3="8.63499928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.45105804" y3="-1.52226794" z3="8.45133336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26533863" y3="-0.17777872" z3="9.59440413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.39614381" y3="-0.92982481" z3="8.8454183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.29169964" y3="-1.59602168" z3="9.72600933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.14647968" y3="0.00045816" z3="9.10516982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29879376" y3="-1.56441543" z3="7.63566297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.35902698" y3="-1.76035775" z3="7.89906724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.30645023" y3="-0.82834135" z3="6.81123872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.34346709" y3="-2.85455303" z3="7.11316262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.25724404" y3="-3.21876843" z3="6.25747671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.345405" y3="-2.61530332" z3="6.71245961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.45172516" y3="-3.96651608" z3="8.15528913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.14651745" y3="-3.6889965" z3="8.96755961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.83414867" y3="-4.89944296" z3="7.7031528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.52963067" y3="-4.1916029" z3="8.61697618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.00618212" y3="-1.28145102" z3="6.00792128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.1597873" y3="0.3515614" z3="7.4979069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.61727316" y3="1.30593276" z3="7.51218423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.20588913" y3="1.06208595" z3="7.17428754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.68497901" y3="1.97056597" z3="6.83328992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.25602082" y3="1.30905508" z3="7.42139666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.21068318" y3="0.34724819" z3="6.33107758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47221673" y3="0.46369254" z3="8.37351457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53666464" y3="1.16274699" z3="9.23122889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.98862153" y3="-0.46199447" z3="8.69449952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.99821036" y3="0.13292137" z3="8.09027747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.91482654" y3="-0.44941215" z3="7.1534389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.60586618" y3="-0.51321958" z3="8.89416461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.12980794" y3="1.38391585" z3="7.99811944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.37694276" y3="2.29523049" z3="7.20092623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.60099236" y3="1.62570355" z3="8.9579347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6489,-1.1906,1.9114;-2.5022,-1.893,1.9124;-.7456,-1.76,1.6245;-1.8387,-.4398,1.1208;-1.4923,-.53,3.279;-.61,.1402,3.2661;-1.2957,-1.3027,4.0422;-2.7251,.2629,3.7146;-3.5915,-.4206,3.7397;-2.9416,1.0484,2.9629;-2.5793,.8933,5.0947;-3.434,1.5651,5.3181;-1.6772,1.5318,5.1382;-2.5552,-.1333,6.2319;-1.8839,-.592,8.635;-2.4511,-1.5223,8.4513;-2.2653,-.1778,9.5944;-.3961,-.9298,8.8454;-.2917,-1.596,9.726;.1465,.0005,9.1052;.2988,-1.5644,7.6357;1.359,-1.7604,7.8991;.3065,-.8283,6.8112;-.3435,-2.8546,7.1132;.2572,-3.2188,6.2575;-1.3454,-2.6153,6.7125;-.4517,-3.9665,8.1553;-1.1465,-3.689,8.9676;-.8341,-4.8994,7.7032;.5296,-4.1916,8.617;-3.0062,-1.2815,6.0079;-2.1598,.3516,7.4979;-1.6173,1.3059,7.5122;-7.2059,1.0621,7.1743;-6.685,1.9706,6.8333;-8.256,1.3091,7.4214;-7.2107,.3472,6.3311;-6.4722,.4637,8.3735;-6.5367,1.1627,9.2312;-6.9886,-.462,8.6945;-4.9982,.1329,8.0903;-4.9148,-.4494,7.1534;-4.6059,-.5132,8.8942;-4.1298,1.3839,7.9981;-4.3769,2.2952,7.2009;-3.601,1.6257,8.9579;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729201750125</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">0.000093738871 0.000017695149 0.006064307009 0.001765768518</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.004800569883 0.003200379922</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.007264155 0.000042817 0.000082297 0.000155742 0.000457868 0.000483448 0.000737603 0.000821424 0.001553018 0.002023160 0.002713124 0.003159877 0.003317939 0.004620390 0.004963345 0.005546181 0.006080290 0.006395436 0.007123632 0.007975442 0.010331142 0.010758819 0.012262881 0.015892451 0.016620512 0.019906515 0.022165968 0.024367117 0.026274394 0.029389667 0.031592056 0.033025090 0.034014847 0.034507561 0.040185674 0.041578967 0.044363834 0.047820166 0.048224068 0.050289928 0.050573926 0.050834271 0.051429035 0.051680005 0.053749841 0.055954314 0.057141431 0.058292739 0.060405335 0.061126799 0.066655300 0.071286447 0.074008918 0.075709419 0.076421387 0.077258590 0.078538088 0.081293555 0.083162417 0.088335833 0.092354763 0.094361352 0.098670116 0.103316022 0.108016155 0.113025146 0.113925956 0.114163746 0.114913011 0.119807370 0.131866320 0.135972149 0.138970778 0.140187654 0.152893470 0.155442403 0.160967720 0.161573980 0.172718765 0.175866054 0.177511590 0.182952856 0.186872792 0.204349436 0.212460849 0.216979237 0.219015812 0.238369227 0.251469657 0.258879181 0.302067862 0.318213870 0.343347085 0.381267092 0.402649091 0.459640394 0.500632885 0.517805513 0.555333506 0.599294289 0.619783942 0.644345551 0.678270027 0.732083544 0.737335390 0.754359511 0.758936636 0.764748501 0.777767162 0.783303579 0.783339986 0.785813476 0.791643874 0.796715207 0.808548874 0.818640594 0.822262020 0.825836778 0.845574467 0.847395433 0.852826683 0.857285500 0.892614228 0.894652394 0.900973813 0.908620583 0.915423273 0.918591623 0.921013421 0.972229667 1.349961285 1.434323464</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="-1.64378822" y3="-1.19200065" z3="1.91303865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.49634998" y3="-1.89531592" z3="1.91340622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.73958383" y3="-1.76065979" z3="1.62785892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.83326652" y3="-0.44195772" z3="1.12172017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.48978792" y3="-0.53035582" z3="3.28044614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.60822588" y3="0.14073" z3="3.26832951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.29343495" y3="-1.30239957" z3="4.04433526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.72403667" y3="0.26140449" z3="3.71382572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.58979026" y3="-0.42293356" z3="3.73818743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.94031997" y3="1.04625356" z3="2.96138734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.58080175" y3="0.89264667" z3="5.09379349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.4366952" y3="1.56345162" z3="5.31601599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.67965427" y3="1.53251816" z3="5.13814006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.55660565" y3="-0.13358572" z3="6.23134276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88449514" y3="-0.5920553" z3="8.63413778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.45163125" y3="-1.52238078" z3="8.45064588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26560784" y3="-0.17791663" z3="9.59370001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.39664073" y3="-0.92972089" z3="8.84385484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.29169464" y3="-1.59602156" z3="9.72430393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.14596744" y3="0.0006137" z3="9.10345868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29783891" y3="-1.56404533" z3="7.63370639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.35825278" y3="-1.7597126" z3="7.89655076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.30487665" y3="-0.82790814" z3="6.80933241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.34430061" y3="-2.85434033" z3="7.11143426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.25614777" y3="-3.21833655" z3="6.25548355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.34647192" y3="-2.61535414" z3="6.71117688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.45179574" y3="-3.96639192" z3="8.15355094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.14645391" y3="-3.68915164" z3="8.96604201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.83400104" y3="-4.89947901" z3="7.70150315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.52980808" y3="-4.19110726" z3="8.6149259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.00769618" y3="-1.28172688" z3="6.00767313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.16087248" y3="0.35148567" z3="7.49715225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.61819157" y3="1.30575804" z3="7.51111456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.20764829" y3="1.06395683" z3="7.17810844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.68696313" y3="1.97260448" z3="6.83717681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.25731945" y3="1.3109602" z3="7.42684079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.21384919" y3="0.34995273" z3="6.33432439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47258002" y3="0.46436237" z3="8.37582328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53560937" y3="1.16279051" z3="9.23413574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.9888837" y3="-0.46139544" z3="8.69680814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.99907665" y3="0.13335143" z3="8.09047839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.91708944" y3="-0.44844774" z3="7.15325636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.60590454" y3="-0.51330234" z3="8.89349885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.1305154" y3="1.38418707" z3="7.9978215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.37783482" y3="2.29540219" z3="7.20057083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.60139231" y3="1.62602975" z3="8.95746975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6438,-1.192,1.913;-2.4963,-1.8953,1.9134;-.7396,-1.7607,1.6279;-1.8333,-.442,1.1217;-1.4898,-.5304,3.2804;-.6082,.1407,3.2683;-1.2934,-1.3024,4.0443;-2.724,.2614,3.7138;-3.5898,-.4229,3.7382;-2.9403,1.0463,2.9614;-2.5808,.8926,5.0938;-3.4367,1.5635,5.316;-1.6797,1.5325,5.1381;-2.5566,-.1336,6.2313;-1.8845,-.5921,8.6341;-2.4516,-1.5224,8.4506;-2.2656,-.1779,9.5937;-.3966,-.9297,8.8439;-.2917,-1.596,9.7243;.146,.0006,9.1035;.2978,-1.564,7.6337;1.3583,-1.7597,7.8966;.3049,-.8279,6.8093;-.3443,-2.8543,7.1114;.2561,-3.2183,6.2555;-1.3465,-2.6154,6.7112;-.4518,-3.9664,8.1536;-1.1465,-3.6892,8.966;-.834,-4.8995,7.7015;.5298,-4.1911,8.6149;-3.0077,-1.2817,6.0077;-2.1609,.3515,7.4972;-1.6182,1.3058,7.5111;-7.2076,1.064,7.1781;-6.687,1.9726,6.8372;-8.2573,1.311,7.4268;-7.2138,.35,6.3343;-6.4726,.4644,8.3758;-6.5356,1.1628,9.2341;-6.9889,-.4614,8.6968;-4.9991,.1334,8.0905;-4.9171,-.4484,7.1533;-4.6059,-.5133,8.8935;-4.1305,1.3842,7.9978;-4.3778,2.2954,7.2006;-3.6014,1.626,8.9575;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-738.729201803257</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="132">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="132">-137.12937384 17.84387532 30.00410470 36.58134099 56.05502958 65.01100256 83.52327266 90.79730232 108.81822149 131.50297490 137.45500591 143.10329577 160.51849133 171.91430898 198.27535555 229.64486510 252.73058249 259.26013217 260.72907860 277.30086921 293.44655441 303.73747338 331.31624803 361.37027566 363.96782301 377.57211561 443.73338166 507.46966434 515.49070099 547.12921211 549.72307171 606.85181012 667.22853195 748.83779170 760.65940425 780.62626770 796.01040717 809.62892915 847.15147788 855.21101009 864.41766352 874.41031340 903.04229690 913.95008417 939.17485604 943.39033831 958.59114777 975.24085919 998.10258223 1012.27118110 1038.99671501 1051.83027696 1073.55896679 1085.60736372 1090.89109473 1108.31936795 1117.78670514 1125.50726762 1135.70759394 1151.19005212 1152.28080918 1159.03355474 1196.41918890 1231.61198321 1249.19406056 1251.43094455 1269.84780838 1281.04287494 1304.73203642 1311.15345050 1331.60663846 1338.89022794 1341.12735374 1361.28160027 1371.21512240 1378.34225232 1380.08161391 1389.13173260 1404.62957782 1405.92588986 1408.35849622 1419.80454220 1421.51371199 1425.20174399 1436.48293317 1463.43041762 1465.54048924 1469.89537878 1471.50217710 1476.24471072 1482.52018045 1486.21658130 1488.13803753 1488.23288386 1491.70665659 1492.10708261 1499.29957425 1505.94206347 1510.38154720 1521.17140354 1524.54121627 1657.26340442 1711.09723988 2855.82993716 2954.58131218 2990.55387488 3000.83893947 3002.04402347 3005.39190088 3009.12279273 3009.89120058 3013.67400717 3016.49220728 3019.26738646 3021.38464551 3036.73102487 3041.59060129 3050.89450940 3062.76972439 3077.62199987 3082.93094210 3085.36235812 3086.84698907 3093.04590009 3096.30203688 3100.11110046 3103.09828791 3105.60563687 3114.85622847 3116.43890691 3140.05573214 3153.71853891</array>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="2.27469032" y3="-1.69740261" z3="-1.45347231">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3918,4.2426,.6292;-2.0453,4.1994,1.6778;-3.4968,4.276,.6419;-2.0311,5.1967,.2;-1.8697,3.0451,-.1611;-2.2595,3.0888,-1.1974;-2.2537,2.1118,.2858;-.3434,2.9602,-.1964;.0292,2.8997,.8409;.0662,3.8878,-.6444;.1749,1.7452,-.957;1.2778,1.7887,-1.0737;-.2342,1.7249,-1.9845;-.1115,.4174,-.248;-.3563,-2.094,-.5086;-.4042,-2.0463,.5942;.3897,-2.8816,-.7552;-1.7141,-2.5647,-1.0625;-1.9416,-3.5756,-.667;-1.6285,-2.6828,-2.1607;-2.8893,-1.6238,-.7749;-3.8082,-2.0591,-1.22;-2.706,-.6665,-1.2959;-3.1364,-1.3175,.7067;-4.0148,-.6478,.7802;-2.2749,-.7475,1.0998;-3.3793,-2.5547,1.5696;-2.4771,-3.1891,1.6245;-3.6429,-2.2719,2.6048;-4.2026,-3.1779,1.1688;-.3762,.4412,.9772;.0968,-.752,-1.0117;.1387,-.6274,-2.1017;4.57,.3703,1.1815;4.526,.831,.1821;5.6227,.3207,1.5195;4.0178,1.0308,1.8748;3.9267,-1.015,1.142;4.5316,-1.6839,.4977;3.9538,-1.4607,2.1556;2.4716,-1.0036,.6473;1.8928,-.2353,1.1934;1.9977,-1.9729,.8783;2.371,-.7534,-.8544;2.8608,.2493,-1.3853;2.2747,-1.6974,-1.4535;</scalar>
</formula>
</molecule>
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                     <atomArray>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a3" x3="-3.49679612" y3="4.27603643" z3="0.64194629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.03105265" y3="5.19668004" z3="0.20001324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a7" x3="-2.25368193" y3="2.11179254" z3="0.28581866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.34342737" y3="2.96016827" z3="-0.19639195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="0.02920995" y3="2.89967053" z3="0.84087503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="0.06618781" y3="3.88776364" z3="-0.6444012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="0.17485987" y3="1.74523106" z3="-0.95704948">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.23422328" y3="1.72494093" z3="-1.98452611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-0.11151401" y3="0.41743512" z3="-0.24803279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                        </atom>
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                        </atom>
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                        </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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
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                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.3918,4.2426,.6292;-2.0453,4.1994,1.6778;-3.4968,4.276,.6419;-2.0311,5.1967,.2;-1.8697,3.0451,-.1611;-2.2595,3.0888,-1.1974;-2.2537,2.1118,.2858;-.3434,2.9602,-.1964;.0292,2.8997,.8409;.0662,3.8878,-.6444;.1749,1.7452,-.957;1.2778,1.7887,-1.0737;-.2342,1.7249,-1.9845;-.1115,.4174,-.248;-.3563,-2.094,-.5086;-.4042,-2.0463,.5942;.3897,-2.8816,-.7552;-1.7141,-2.5647,-1.0625;-1.9416,-3.5756,-.667;-1.6285,-2.6828,-2.1607;-2.8893,-1.6238,-.7749;-3.8082,-2.0591,-1.22;-2.706,-.6665,-1.2959;-3.1364,-1.3175,.7067;-4.0148,-.6478,.7802;-2.2749,-.7475,1.0998;-3.3793,-2.5547,1.5696;-2.4771,-3.1891,1.6245;-3.6429,-2.2719,2.6048;-4.2026,-3.1779,1.1688;-.3762,.4412,.9772;.0968,-.752,-1.0117;.1387,-.6274,-2.1017;4.57,.3703,1.1815;4.526,.831,.1821;5.6227,.3207,1.5195;4.0178,1.0308,1.8748;3.9267,-1.015,1.142;4.5316,-1.6839,.4977;3.9538,-1.4607,2.1556;2.4716,-1.0036,.6473;1.8928,-.2353,1.1934;1.9977,-1.9729,.8783;2.371,-.7534,-.8544;2.8608,.2493,-1.3853;2.2747,-1.6974,-1.4535;</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">-738.729201803257</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.417994566822</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.311207236435</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">0.435797356558</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439574094835</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.289627708422</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000067476929</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000053802406</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber" units="nonsi2:hartree.K-1">1</scalar>
                     <list cmlx:templateRef="entropy-rot"/>
                     <scalar cmlx:templateRef="entropy-vib" dataType="xsd:double" dictRef="cc:s.vib" units="nonsi2:hartree.K-1">0.000117424912</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.368404423489</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.360797379768</scalar>
                  </module>
                  <module cmlx:templateRef="thermo">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729201803257</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.417994566822</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.311207236435</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">0.435797356558</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439574094835</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.289627708422</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000067476929</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000053802406</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber" units="nonsi2:hartree.K-1">1</scalar>
                     <list cmlx:templateRef="entropy-rot"/>
                     <scalar cmlx:templateRef="entropy-vib" dataType="xsd:double" dictRef="cc:s.vib" units="nonsi2:hartree.K-1">0.000117424912</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.368404423489</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.360797379768</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-1.64378822" y3="-1.19200065" z3="1.91303865">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-2.49634998" y3="-1.89531592" z3="1.91340622">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-0.73958383" y3="-1.76065979" z3="1.62785892">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-1.83326652" y3="-0.44195772" z3="1.12172017">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-1.48978792" y3="-0.53035582" z3="3.28044614">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-0.60822588" y3="0.14073" z3="3.26832951">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-1.29343495" y3="-1.30239957" z3="4.04433526">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-2.72403667" y3="0.26140449" z3="3.71382572">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-3.58979026" y3="-0.42293356" z3="3.73818743">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-2.94031997" y3="1.04625356" z3="2.96138734">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-2.58080175" y3="0.89264667" z3="5.09379349">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-3.4366952" y3="1.56345162" z3="5.31601599">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-1.67965427" y3="1.53251816" z3="5.13814006">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-2.55660565" y3="-0.13358572" z3="6.23134276">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-1.88449514" y3="-0.5920553" z3="8.63413778">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-2.45163125" y3="-1.52238078" z3="8.45064588">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-2.26560784" y3="-0.17791663" z3="9.59370001">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="-0.39664073" y3="-0.92972089" z3="8.84385484">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="-0.29169464" y3="-1.59602156" z3="9.72430393">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="0.14596744" y3="0.0006137" z3="9.10345868">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a21" x3="0.29783891" y3="-1.56404533" z3="7.63370639">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a22" x3="1.35825278" y3="-1.7597126" z3="7.89655076">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a23" x3="0.30487665" y3="-0.82790814" z3="6.80933241">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a24" x3="-0.34430061" y3="-2.85434033" z3="7.11143426">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a25" x3="0.25614777" y3="-3.21833655" z3="6.25548355">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a26" x3="-1.34647192" y3="-2.61535414" z3="6.71117688">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a27" x3="-0.45179574" y3="-3.96639192" z3="8.15355094">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a28" x3="-1.14645391" y3="-3.68915164" z3="8.96604201">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a29" x3="-0.83400104" y3="-4.89947901" z3="7.70150315">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a30" x3="0.52980808" y3="-4.19110726" z3="8.6149259">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="O" id="a31" x3="-3.00769618" y3="-1.28172688" z3="6.00767313">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="C" id="a32" x3="-2.16087248" y3="0.35148567" z3="7.49715225">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a33" x3="-1.61819157" y3="1.30575804" z3="7.51111456">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a34" x3="-7.20764829" y3="1.06395683" z3="7.17810844">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                  <atom elementType="H" id="a35" x3="-6.68696313" y3="1.97260448" z3="6.83717681">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a36" x3="-8.25731945" y3="1.3109602" z3="7.42684079">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a37" x3="-7.21384919" y3="0.34995273" z3="6.33432439">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a38" x3="-6.47258002" y3="0.46436237" z3="8.37582328">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                  <atom elementType="H" id="a39" x3="-6.53560937" y3="1.16279051" z3="9.23413574">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                  <atom elementType="H" id="a40" x3="-6.9888837" y3="-0.46139544" z3="8.69680814">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                  <atom elementType="C" id="a41" x3="-4.99907665" y3="0.13335143" z3="8.09047839">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                  <atom elementType="H" id="a42" x3="-4.91708944" y3="-0.44844774" z3="7.15325636">
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                  <atom elementType="O" id="a45" x3="-4.37783482" y3="2.29540219" z3="7.20057083">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="H" id="a46" x3="-3.60139231" y3="1.62602975" z3="8.95746975">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
               </bondArray>
               <formula concise="C15H29O2">
                  <atomArray count="15 29 2" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999994</scalar>
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