<?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="-2.05736682" y3="1.47902829" z3="2.23338651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.79602241" y3="2.22351042" z3="1.45916016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.0755285" y3="1.70932068" z3="2.59042102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.09296628" y3="0.48490729" z3="1.7503722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.04899411" y3="1.49121942" z3="3.3815754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.06052539" y3="2.48671753" z3="3.86454163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.03076845" y3="1.35846147" z3="2.96693707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.29627477" y3="0.42157711" z3="4.45042361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.4751128" y3="0.4659559" z3="5.18861595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.23946523" y3="-0.5827071" z3="3.98551662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63159562" y3="0.55897507" z3="5.18832443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.46894722" y3="0.41281309" z3="4.48390799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.71502489" y3="1.56841143" z3="5.63744313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80195588" y3="-0.48233849" z3="6.29677777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.98951753" y3="-1.28196468" z3="8.55399121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.80325888" y3="-2.01114077" z3="8.38680573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.15250247" y3="-0.85969168" z3="9.57097283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.6372822" y3="-2.01619077" z3="8.57943795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.63374986" y3="-2.75330753" z3="9.40813457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.15907914" y3="-1.28566471" z3="8.82324646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.25729478" y3="-2.71509356" z3="7.26940164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.72801613" y3="-3.2081819" z3="7.40381853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.12303615" y3="-1.94535466" z3="6.48781002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.27414644" y3="-3.74130866" z3="6.75664585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.87982804" y3="-4.18320948" z3="5.82125374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.20755911" y3="-3.21489401" z3="6.48580087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.58087604" y3="-4.86417762" z3="7.74636453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09243582" y3="-4.47781973" z3="8.64550027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.24447923" y3="-5.62314169" z3="7.29387824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.65809155" y3="-5.37745782" z3="8.0809888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.57379133" y3="-1.44566036" z3="6.10399675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10949707" y3="-0.21182069" z3="7.50572632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.28150908" y3="0.50652339" z3="7.44452706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.04109746" y3="0.39832211" z3="7.53837074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.52074192" y3="0.84425906" z3="8.43132847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.00693655" y3="-0.69638852" z3="7.68841897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.69839307" y3="0.59540405" z3="6.6713036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.63846072" y3="0.95876233" z3="7.31743809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.20246125" y3="0.49253474" z3="6.41971602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.67869251" y3="2.04480302" z3="7.12521722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.70783843" y3="0.71228883" z3="8.49868703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57824651" y3="-0.37058947" z3="8.67118889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.17343091" y3="1.12817863" z3="9.42019062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.34423795" y3="1.40033022" z3="8.35992907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.21671431" y3="2.44011274" z3="7.7022127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70440857" y3="1.23614331" z3="9.26818198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0574,1.479,2.2334;-1.796,2.2235,1.4592;-3.0755,1.7093,2.5904;-2.093,.4849,1.7504;-1.049,1.4912,3.3816;-1.0605,2.4867,3.8645;-.0308,1.3585,2.9669;-1.2963,.4216,4.4504;-.4751,.466,5.1886;-1.2395,-.5827,3.9855;-2.6316,.559,5.1883;-3.4689,.4128,4.4839;-2.715,1.5684,5.6374;-2.802,-.4823,6.2968;-1.9895,-1.282,8.554;-2.8033,-2.0111,8.3868;-2.1525,-.8597,9.571;-.6373,-2.0162,8.5794;-.6337,-2.7533,9.4081;.1591,-1.2857,8.8232;-.2573,-2.7151,7.2694;.728,-3.2082,7.4038;-.123,-1.9454,6.4878;-1.2741,-3.7413,6.7566;-.8798,-4.1832,5.8213;-2.2076,-3.2149,6.4858;-1.5809,-4.8642,7.7464;-2.0924,-4.4778,8.6455;-2.2445,-5.6231,7.2939;-.6581,-5.3775,8.081;-3.5738,-1.4457,6.104;-2.1095,-.2118,7.5057;-1.2815,.5065,7.4445;-7.0411,.3983,7.5384;-7.5207,.8443,8.4313;-7.0069,-.6964,7.6884;-7.6984,.5954,6.6713;-5.6385,.9588,7.3174;-5.2025,.4925,6.4197;-5.6787,2.0448,7.1252;-4.7078,.7123,8.4987;-4.5782,-.3706,8.6712;-5.1734,1.1282,9.4202;-3.3442,1.4003,8.3599;-3.2167,2.4401,7.7022;-2.7044,1.2361,9.2682;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725900793809</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">0.000590806601 0.000089189032 0.041786189854 0.008520589536</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">-0.010483128 -0.000031376 0.000093393 0.000142802 0.000205130 0.000363973 0.000447437 0.000769103 0.000922032 0.001138298 0.001310965 0.002089767 0.002975797 0.003113286 0.003852738 0.004806631 0.005240859 0.005688640 0.007068978 0.007626643 0.008916780 0.010324581 0.011800919 0.012436951 0.016183760 0.019788099 0.023170011 0.026136275 0.026524693 0.028942456 0.031615112 0.032614215 0.033037198 0.035562067 0.038506089 0.040815152 0.045916731 0.046326952 0.048691072 0.050361112 0.050764177 0.051277166 0.051418622 0.051911069 0.052880593 0.055674694 0.056547549 0.058725297 0.059963610 0.061004526 0.065817081 0.068174715 0.073066689 0.076066319 0.077176883 0.077770744 0.077882098 0.080983150 0.083637437 0.086306929 0.090311403 0.100880722 0.102585974 0.103745766 0.107616481 0.112685317 0.113465539 0.114098604 0.115922074 0.116570098 0.130482900 0.133808462 0.139018069 0.145110980 0.148338453 0.153312754 0.159743131 0.165784704 0.171442087 0.174275033 0.178071598 0.181510345 0.190249127 0.202605933 0.208925074 0.213373765 0.217568057 0.230748310 0.245344997 0.256286311 0.309955302 0.324201296 0.350655098 0.354679257 0.409236833 0.450149071 0.499276416 0.535468028 0.562377442 0.595422514 0.620559470 0.637605624 0.678631156 0.734936180 0.741053331 0.744519208 0.753847477 0.764983125 0.776154513 0.778625036 0.781693547 0.782886535 0.791369886 0.794638147 0.810821545 0.817042741 0.820891386 0.825731813 0.835278304 0.845664102 0.855462474 0.865295136 0.880193336 0.891077163 0.897914652 0.915581458 0.916856671 0.922271261 0.924633067 0.985499909 1.377088873 1.454633641</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.06255893" y3="1.47279522" z3="2.23240969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.80248357" y3="2.21430848" z3="1.45489467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.07943787" y3="1.7055402" z3="2.59150656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.10077597" y3="0.47707971" z3="1.75286938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.05085079" y3="1.48758651" z3="3.37767415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.05916088" y3="2.48495825" z3="3.85688199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.03410002" y3="1.35146529" z3="2.96047319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.2968012" y3="0.42228715" z3="4.4512091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.47267538" y3="0.46678075" z3="5.18611151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.24455974" y3="-0.58367365" z3="3.98936131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.6288677" y3="0.56523758" z3="5.19390892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.46924599" y3="0.42203183" z3="4.49246604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70737804" y3="1.57488332" z3="5.64354788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.7989719" y3="-0.47576771" z3="6.30271819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.98319912" y3="-1.27768461" z3="8.557909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.7994119" y3="-2.0046121" z3="8.39297936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.14224956" y3="-0.85494558" z3="9.57530887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.63332285" y3="-2.0164287" z3="8.58006654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.63073667" y3="-2.7537157" z3="9.40860742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.1661829" y3="-1.28883222" z3="8.82238587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.25841168" y3="-2.71657827" z3="7.26918367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.72469468" y3="-3.21441793" z3="7.40221523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.12139018" y3="-1.94715368" z3="6.48778711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.28076736" y3="-3.73759906" z3="6.75703557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.88977744" y3="-4.18061031" z3="5.820756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.21208281" y3="-3.20659097" z3="6.48796655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.5917983" y3="-4.85982604" z3="7.74609675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.0994865" y3="-4.4716073" z3="8.64664673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.26066354" y3="-5.61439758" z3="7.29395539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.67134814" y3="-5.37884249" z3="8.0783426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.57341518" y3="-1.43741262" z3="6.11149673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10325849" y3="-0.20725614" z3="7.50993896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.27631908" y3="0.51191205" z3="7.44904409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.03236229" y3="0.38209602" z3="7.52545927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.52030761" y3="0.80247287" z3="8.42695524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.98209118" y3="-0.71540818" z3="7.65241427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.69070762" y3="0.58779806" z3="6.6611434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.63716363" y3="0.96701331" z3="7.31872279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.19235304" y3="0.52342968" z3="6.41341038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.69208999" y3="2.05606923" z3="7.14573044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.70649112" y3="0.71098062" z3="8.49790748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57451175" y3="-0.37332609" z3="8.65856148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.17343412" y3="1.11553517" z3="9.42362302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.34459695" y3="1.40306898" z3="8.36579699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.21694221" y3="2.44407757" z3="7.71002543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.7062881" y3="1.23773532" z3="9.27438304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0626,1.4728,2.2324;-1.8025,2.2143,1.4549;-3.0794,1.7055,2.5915;-2.1008,.4771,1.7529;-1.0509,1.4876,3.3777;-1.0592,2.485,3.8569;-.0341,1.3515,2.9605;-1.2968,.4223,4.4512;-.4727,.4668,5.1861;-1.2446,-.5837,3.9894;-2.6289,.5652,5.1939;-3.4692,.422,4.4925;-2.7074,1.5749,5.6435;-2.799,-.4758,6.3027;-1.9832,-1.2777,8.5579;-2.7994,-2.0046,8.393;-2.1422,-.8549,9.5753;-.6333,-2.0164,8.5801;-.6307,-2.7537,9.4086;.1662,-1.2888,8.8224;-.2584,-2.7166,7.2692;.7247,-3.2144,7.4022;-.1214,-1.9472,6.4878;-1.2808,-3.7376,6.757;-.8898,-4.1806,5.8208;-2.2121,-3.2066,6.488;-1.5918,-4.8598,7.7461;-2.0995,-4.4716,8.6466;-2.2607,-5.6144,7.294;-.6713,-5.3788,8.0783;-3.5734,-1.4374,6.1115;-2.1033,-.2073,7.5099;-1.2763,.5119,7.449;-7.0324,.3821,7.5255;-7.5203,.8025,8.427;-6.9821,-.7154,7.6524;-7.6907,.5878,6.6611;-5.6372,.967,7.3187;-5.1924,.5234,6.4134;-5.6921,2.0561,7.1457;-4.7065,.711,8.4979;-4.5745,-.3733,8.6586;-5.1734,1.1155,9.4236;-3.3446,1.4031,8.3658;-3.2169,2.4441,7.71;-2.7063,1.2377,9.2744;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725907919626</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">0.000887575867 0.000149960726 0.039536943767 0.008505023309</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">-0.010545491 0.000092197 0.000139068 0.000143999 0.000216273 0.000375253 0.000446062 0.000769058 0.000922996 0.001138428 0.001315610 0.002090557 0.002975578 0.003113377 0.003861700 0.004813436 0.005240988 0.005688852 0.007069870 0.007627271 0.008916855 0.010326367 0.011800897 0.012437044 0.016183750 0.019788006 0.023170142 0.026137164 0.026524729 0.028942475 0.031616127 0.032614876 0.033038791 0.035562300 0.038506067 0.040815163 0.045917023 0.046326996 0.048691076 0.050361281 0.050764114 0.051277122 0.051418611 0.051911534 0.052880675 0.055675410 0.056547728 0.058725443 0.059963417 0.061003967 0.065817961 0.068175585 0.073066770 0.076066444 0.077180560 0.077770736 0.077883593 0.080983244 0.083636912 0.086307730 0.090312123 0.100880686 0.102586112 0.103746264 0.107616469 0.112685306 0.113467523 0.114098659 0.115922129 0.116570469 0.130482895 0.133808457 0.139018080 0.145113416 0.148338709 0.153313151 0.159743346 0.165784750 0.171442189 0.174275079 0.178071558 0.181510231 0.190256563 0.202639207 0.208925243 0.213375389 0.217568438 0.230754012 0.245360656 0.256324331 0.309957504 0.324201285 0.350657895 0.354704503 0.409237086 0.450149112 0.499276437 0.535471610 0.562377432 0.595422529 0.620561640 0.637605910 0.678631256 0.734937399 0.741058031 0.744519227 0.753847467 0.764983139 0.776154526 0.778624839 0.781693538 0.782886538 0.791370449 0.794638262 0.810821499 0.817042760 0.820891431 0.825731848 0.835283361 0.845664447 0.855462858 0.865295164 0.880250540 0.891077129 0.897914872 0.915581574 0.916856809 0.922271559 0.924633347 0.985504281 1.377100282 1.454638063</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.06711895" y3="1.46730455" z3="2.23338613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.80752178" y3="2.20483365" z3="1.45192625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.08270909" y3="1.70357596" z3="2.59382131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.10838862" y3="0.46950312" z3="1.75842044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.0525908" y3="1.48523438" z3="3.37613581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.0585458" y3="2.48437676" z3="3.85166052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.03704512" y3="1.34634384" z3="2.95696725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.29714294" y3="0.42401737" z3="4.45401095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.47114149" y3="0.46972865" z3="5.18672345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.24758021" y3="-0.58350785" z3="3.99535903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.62713117" y3="0.57113645" z3="5.19946333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.46930425" y3="0.43000355" z3="4.49980019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70203241" y3="1.58098585" z3="5.64915294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.79739503" y3="-0.46948775" z3="6.30844704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.97772147" y3="-1.27346927" z3="8.56154033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.79576092" y3="-1.99905817" z3="8.39991901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.13107801" y3="-0.85152314" z3="9.58006059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.6290309" y3="-2.01446243" z3="8.57586342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.62261686" y3="-2.7510223" z3="9.40499786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.17317947" y3="-1.28803086" z3="8.81261622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.26348118" y3="-2.71661105" z3="7.26333718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71960825" y3="-3.21582577" z3="7.39077676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.1300255" y3="-1.94838605" z3="6.48018711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.29067292" y3="-3.73649628" z3="6.75871606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.90567936" y3="-4.18214322" z3="5.82116976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.22208784" y3="-3.20383325" z3="6.49359646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.59906407" y3="-4.85603393" z3="7.75154494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.1009559" y3="-4.4649502" z3="8.65413997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.27222141" y3="-5.60970499" z3="7.30439985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.67819443" y3="-5.37670977" z3="8.07977282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.57256869" y3="-1.43040462" z3="6.11804009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10105457" y3="-0.201146" z3="7.51571149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.27357396" y3="0.51749181" z3="7.45382343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.02302728" y3="0.36971958" z3="7.50914342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51810507" y3="0.76536911" z3="8.4179274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.95994063" y3="-0.72951667" z3="7.61287732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.6812613" y3="0.58606736" z3="6.64722856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.63411076" y3="0.97445079" z3="7.31899714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.18172598" y3="0.55323656" z3="6.4068286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7002828" y3="2.06582246" z3="7.16569476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.70481805" y3="0.70617213" z3="8.49659708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57337982" y3="-0.37995573" z3="8.64511818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.17303965" y3="1.10048001" z3="9.42597373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.34252084" y3="1.39959277" z3="8.37164054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.21447716" y3="2.44416537" z3="7.72082294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70863154" y3="1.23312344" z3="9.28355055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0671,1.4673,2.2334;-1.8075,2.2048,1.4519;-3.0827,1.7036,2.5938;-2.1084,.4695,1.7584;-1.0526,1.4852,3.3761;-1.0585,2.4844,3.8517;-.037,1.3463,2.957;-1.2971,.424,4.454;-.4711,.4697,5.1867;-1.2476,-.5835,3.9954;-2.6271,.5711,5.1995;-3.4693,.43,4.4998;-2.702,1.581,5.6492;-2.7974,-.4695,6.3084;-1.9777,-1.2735,8.5615;-2.7958,-1.9991,8.3999;-2.1311,-.8515,9.5801;-.629,-2.0145,8.5759;-.6226,-2.751,9.405;.1732,-1.288,8.8126;-.2635,-2.7166,7.2633;.7196,-3.2158,7.3908;-.13,-1.9484,6.4802;-1.2907,-3.7365,6.7587;-.9057,-4.1821,5.8212;-2.2221,-3.2038,6.4936;-1.5991,-4.856,7.7515;-2.101,-4.465,8.6541;-2.2722,-5.6097,7.3044;-.6782,-5.3767,8.0798;-3.5726,-1.4304,6.118;-2.1011,-.2011,7.5157;-1.2736,.5175,7.4538;-7.023,.3697,7.5091;-7.5181,.7654,8.4179;-6.9599,-.7295,7.6129;-7.6813,.5861,6.6472;-5.6341,.9745,7.319;-5.1817,.5532,6.4068;-5.7003,2.0658,7.1657;-4.7048,.7062,8.4966;-4.5734,-.38,8.6451;-5.173,1.1005,9.426;-3.3425,1.3996,8.3716;-3.2145,2.4442,7.7208;-2.7086,1.2331,9.2836;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725913019523</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">0.000863868465 0.000145054481 0.020665259547 0.004370727434</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">-0.010539694 0.000091063 0.000140282 0.000146437 0.000216002 0.000375920 0.000456653 0.000769107 0.000923469 0.001138418 0.001315456 0.002090494 0.002975550 0.003113359 0.003861261 0.004812733 0.005240928 0.005688860 0.007069654 0.007627321 0.008916834 0.010326074 0.011800889 0.012436988 0.016183728 0.019787958 0.023170125 0.026137127 0.026524696 0.028942456 0.031615944 0.032614744 0.033038502 0.035562316 0.038506063 0.040815164 0.045916942 0.046326973 0.048691026 0.050360685 0.050764059 0.051277061 0.051418591 0.051911287 0.052880527 0.055674636 0.056547481 0.058724689 0.059963193 0.061003431 0.065815754 0.068175342 0.073066687 0.076066377 0.077179890 0.077770617 0.077881386 0.080983287 0.083636147 0.086307496 0.090311942 0.100880669 0.102586018 0.103746181 0.107616439 0.112685300 0.113465697 0.114098635 0.115921985 0.116570134 0.130482861 0.133808449 0.139018146 0.145112142 0.148338558 0.153312624 0.159743368 0.165784711 0.171442186 0.174275059 0.178071616 0.181510073 0.190252720 0.202619551 0.208924739 0.213373791 0.217565265 0.230748865 0.245347651 0.256295471 0.309956298 0.324201226 0.350656962 0.354694616 0.409237006 0.450149107 0.499276371 0.535468671 0.562377420 0.595422514 0.620560562 0.637605867 0.678631259 0.734937219 0.741057355 0.744519218 0.753847467 0.764983150 0.776154509 0.778624414 0.781693386 0.782886534 0.791369489 0.794638140 0.810821217 0.817042747 0.820891429 0.825731841 0.835282263 0.845664485 0.855462812 0.865295141 0.880229043 0.891077075 0.897914646 0.915581500 0.916856716 0.922271550 0.924633326 0.985504157 1.377099126 1.454637717</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.06840771" y3="1.4674353" z3="2.23471712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.80893371" y3="2.20474331" z3="1.45307606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.08392529" y3="1.70383738" z3="2.59520247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.10974923" y3="0.46956288" z3="1.76002511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.0537257" y3="1.48558327" z3="3.37728504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.05975583" y3="2.48472514" z3="3.85270125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.0382357" y3="1.34674887" z3="2.9580362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.29798903" y3="0.42447632" z3="4.45525383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.47202002" y3="0.47047845" z3="5.18794937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.24813404" y3="-0.58306109" z3="3.99674841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.62802808" y3="0.57147153" z3="5.20054671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.47010603" y3="0.42965654" z3="4.50093856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.7032585" y3="1.58149358" z3="5.64980479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.79817203" y3="-0.4682434" z3="6.31037035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.97532724" y3="-1.27164233" z3="8.56262798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.7942423" y3="-1.99678914" z3="8.40353173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.12555467" y3="-0.84933616" z3="9.58140432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62711621" y3="-2.01353593" z3="8.57317179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.61832697" y3="-2.74916822" z3="9.40313194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.17635925" y3="-1.28734218" z3="8.80629766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.26654665" y3="-2.71747993" z3="7.260264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.7168356" y3="-3.21686898" z3="7.38484114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.13562749" y3="-1.95030637" z3="6.4755795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.29591871" y3="-3.73770654" z3="6.76074198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.91434461" y3="-4.18495702" z3="5.82259373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.22788866" y3="-3.20492145" z3="6.49786182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.60146154" y3="-4.85561979" z3="7.75635675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.10013485" y3="-4.46299034" z3="8.66003143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.27643606" y3="-5.60970095" z3="7.31263739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.67971488" y3="-5.37619788" z3="8.08231466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.57455714" y3="-1.42845578" z3="6.12180645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10057565" y3="-0.19925975" z3="7.51699689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.27256718" y3="0.51864804" z3="7.45354215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.01758744" y3="0.363487" z3="7.50122958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51616454" y3="0.74498072" z3="8.41380231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.94629917" y3="-0.73610609" z3="7.59221206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.67671163" y3="0.58510154" z3="6.64140339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.6328236" y3="0.97971307" z3="7.31946651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.17656059" y3="0.57110825" z3="6.40385975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.70630478" y3="2.07187201" z3="7.17664747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.70328069" y3="0.70561219" z3="8.49543787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57249108" y3="-0.38122844" z3="8.63842082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.17120113" y3="1.09553306" z3="9.42663699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.34058326" y3="1.3987109" z3="8.37237858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.21218728" y3="2.44405779" z3="7.72257823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70818677" y3="1.23233685" z3="9.28542609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0684,1.4674,2.2347;-1.8089,2.2047,1.4531;-3.0839,1.7038,2.5952;-2.1097,.4696,1.76;-1.0537,1.4856,3.3773;-1.0598,2.4847,3.8527;-.0382,1.3467,2.958;-1.298,.4245,4.4553;-.472,.4705,5.1879;-1.2481,-.5831,3.9967;-2.628,.5715,5.2005;-3.4701,.4297,4.5009;-2.7033,1.5815,5.6498;-2.7982,-.4682,6.3104;-1.9753,-1.2716,8.5626;-2.7942,-1.9968,8.4035;-2.1256,-.8493,9.5814;-.6271,-2.0135,8.5732;-.6183,-2.7492,9.4031;.1764,-1.2873,8.8063;-.2665,-2.7175,7.2603;.7168,-3.2169,7.3848;-.1356,-1.9503,6.4756;-1.2959,-3.7377,6.7607;-.9143,-4.185,5.8226;-2.2279,-3.2049,6.4979;-1.6015,-4.8556,7.7564;-2.1001,-4.463,8.66;-2.2764,-5.6097,7.3126;-.6797,-5.3762,8.0823;-3.5746,-1.4285,6.1218;-2.1006,-.1993,7.517;-1.2726,.5186,7.4535;-7.0176,.3635,7.5012;-7.5162,.745,8.4138;-6.9463,-.7361,7.5922;-7.6767,.5851,6.6414;-5.6328,.9797,7.3195;-5.1766,.5711,6.4039;-5.7063,2.0719,7.1766;-4.7033,.7056,8.4954;-4.5725,-.3812,8.6384;-5.1712,1.0955,9.4266;-3.3406,1.3987,8.3724;-3.2122,2.4441,7.7226;-2.7082,1.2323,9.2854;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725915960634</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">0.000535745082 0.000087868565 0.033990084152 0.006298843098</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">-0.010540576 0.000069774 0.000122651 0.000143987 0.000214558 0.000380429 0.000459835 0.000774856 0.000923326 0.001139369 0.001316058 0.002090598 0.002975697 0.003113337 0.003861120 0.004813552 0.005241213 0.005688852 0.007069570 0.007627208 0.008916738 0.010326164 0.011800952 0.012436955 0.016183725 0.019787704 0.023170120 0.026137137 0.026524691 0.028942413 0.031616008 0.032614878 0.033038499 0.035562316 0.038506091 0.040815156 0.045916948 0.046326982 0.048691051 0.050360195 0.050764019 0.051277010 0.051418586 0.051911359 0.052880420 0.055673520 0.056546787 0.058724134 0.059963009 0.061002335 0.065810765 0.068175341 0.073066277 0.076066292 0.077179513 0.077770247 0.077873762 0.080983005 0.083634265 0.086307551 0.090311850 0.100880660 0.102586099 0.103746216 0.107616385 0.112685304 0.113461251 0.114098614 0.115921793 0.116569629 0.130482810 0.133808426 0.139017837 0.145106467 0.148338127 0.153311812 0.159743355 0.165784603 0.171442112 0.174275025 0.178071441 0.181509937 0.190233120 0.202556522 0.208923665 0.213369254 0.217550322 0.230732237 0.245303528 0.256218206 0.309951575 0.324201096 0.350652818 0.354650586 0.409236741 0.450149112 0.499276282 0.535454937 0.562377426 0.595422521 0.620553779 0.637605865 0.678630889 0.734936750 0.741055447 0.744519223 0.753847471 0.764983156 0.776154349 0.778620408 0.781693208 0.782886330 0.791364672 0.794638049 0.810820903 0.817042699 0.820891380 0.825731841 0.835275700 0.845664462 0.855462773 0.865295091 0.880139786 0.891076856 0.897914007 0.915581277 0.916856681 0.922271534 0.924633310 0.985503806 1.377098926 1.454637600</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.07004315" y3="1.46466429" z3="2.23560122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.81022919" y3="2.20181143" z3="1.45390456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.08561286" y3="1.7013031" z3="2.59580899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.11143317" y3="0.46671567" z3="1.76103442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.05566171" y3="1.48284465" z3="3.37843422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.06146616" y3="2.48216148" z3="3.85353744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.04009668" y3="1.34351838" z3="2.95949702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.30058519" y3="0.42221942" z3="4.45675875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.47481862" y3="0.46835039" z3="5.18965773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.25083048" y3="-0.58555601" z3="3.99867863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63083776" y3="0.57002426" z3="5.20160949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.47282947" y3="0.42710476" z3="4.50208118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70611236" y3="1.58071082" z3="5.64949646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80142355" y3="-0.46767853" z3="6.31330849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.97411232" y3="-1.27052849" z3="8.56411394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.79329663" y3="-1.99568883" z3="8.40677306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.12248585" y3="-0.84798098" z3="9.58298426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62598683" y3="-2.01244553" z3="8.57226875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.61555308" y3="-2.74785834" z3="9.40239246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.1779266" y3="-1.28623839" z3="8.80356529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.26812778" y3="-2.71672026" z3="7.25889845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71547844" y3="-3.21608115" z3="7.38158464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.13887944" y3="-1.94977494" z3="6.47371822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.29844519" y3="-3.73713202" z3="6.76190709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.91901183" y3="-4.18440928" z3="5.82297811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.23115011" y3="-3.20464643" z3="6.50109844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.60129706" y3="-4.85500206" z3="7.75840716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09813199" y3="-4.46245289" z3="8.66304567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.27680409" y3="-5.60950822" z3="7.31635226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.67858715" y3="-5.37503331" z3="8.08246885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.58065149" y3="-1.42613741" z3="6.12815443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10091197" y3="-0.19836223" z3="7.51836647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.27183523" y3="0.51808242" z3="7.4523736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.01098306" y3="0.35856033" z3="7.49127078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51294306" y3="0.71531509" z3="8.41255898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.92815854" y3="-0.74239246" z3="7.55822198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.67259035" y3="0.59245182" z3="6.63636296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.63235432" y3="0.99199715" z3="7.32216818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.17114582" y3="0.60451102" z3="6.39951407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.71626153" y3="2.08597522" z3="7.19793365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.70164865" y3="0.70584377" z3="8.49447169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57239955" y3="-0.38268427" z3="8.62661716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1679201" y3="1.08746861" z3="9.43000833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.33810841" y3="1.39807371" z3="8.37410548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.20847997" y3="2.44441193" z3="7.72576957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70713208" y3="1.23064854" z3="9.28802565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.07,1.4647,2.2356;-1.8102,2.2018,1.4539;-3.0856,1.7013,2.5958;-2.1114,.4667,1.761;-1.0557,1.4828,3.3784;-1.0615,2.4822,3.8535;-.0401,1.3435,2.9595;-1.3006,.4222,4.4568;-.4748,.4684,5.1897;-1.2508,-.5856,3.9987;-2.6308,.57,5.2016;-3.4728,.4271,4.5021;-2.7061,1.5807,5.6495;-2.8014,-.4677,6.3133;-1.9741,-1.2705,8.5641;-2.7933,-1.9957,8.4068;-2.1225,-.848,9.583;-.626,-2.0124,8.5723;-.6156,-2.7479,9.4024;.1779,-1.2862,8.8036;-.2681,-2.7167,7.2589;.7155,-3.2161,7.3816;-.1389,-1.9498,6.4737;-1.2984,-3.7371,6.7619;-.919,-4.1844,5.823;-2.2312,-3.2046,6.5011;-1.6013,-4.855,7.7584;-2.0981,-4.4625,8.663;-2.2768,-5.6095,7.3164;-.6786,-5.375,8.0825;-3.5807,-1.4261,6.1282;-2.1009,-.1984,7.5184;-1.2718,.5181,7.4524;-7.011,.3586,7.4913;-7.5129,.7153,8.4126;-6.9282,-.7424,7.5582;-7.6726,.5925,6.6364;-5.6324,.992,7.3222;-5.1711,.6045,6.3995;-5.7163,2.086,7.1979;-4.7016,.7058,8.4945;-4.5724,-.3827,8.6266;-5.1679,1.0875,9.43;-3.3381,1.3981,8.3741;-3.2085,2.4444,7.7258;-2.7071,1.2306,9.288;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725918117391</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">0.001039264469 0.000182340645 0.038666516465 0.008522553020</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">-0.010540546 0.000000842 0.000118234 0.000144386 0.000223704 0.000390086 0.000507702 0.000797029 0.000940227 0.001148767 0.001316986 0.002090922 0.002983150 0.003115055 0.003861420 0.004813540 0.005241176 0.005688883 0.007069571 0.007627122 0.008916723 0.010326204 0.011800895 0.012436939 0.016183719 0.019787698 0.023170117 0.026137131 0.026524715 0.028942434 0.031616014 0.032614865 0.033038499 0.035562314 0.038506227 0.040815154 0.045916938 0.046326985 0.048691051 0.050360074 0.050764032 0.051277068 0.051418573 0.051911309 0.052880368 0.055673650 0.056546642 0.058723754 0.059962880 0.061001821 0.065808814 0.068175331 0.073066171 0.076066287 0.077179967 0.077770248 0.077874385 0.080982909 0.083633030 0.086307379 0.090311811 0.100880652 0.102586063 0.103746189 0.107616355 0.112685304 0.113460239 0.114098611 0.115921746 0.116569534 0.130482802 0.133808417 0.139017888 0.145105208 0.148338054 0.153312005 0.159743387 0.165784641 0.171442071 0.174275089 0.178071479 0.181509980 0.190233696 0.202560512 0.208923505 0.213371896 0.217550481 0.230733862 0.245304838 0.256231232 0.309951325 0.324201081 0.350653194 0.354653312 0.409236725 0.450149132 0.499276373 0.535460686 0.562377455 0.595422527 0.620553294 0.637605885 0.678630861 0.734936806 0.741056659 0.744519225 0.753847472 0.764983158 0.776154460 0.778622887 0.781693189 0.782886353 0.791367371 0.794638130 0.810822489 0.817042706 0.820891377 0.825731843 0.835276540 0.845664471 0.855462802 0.865295092 0.880152806 0.891076925 0.897913989 0.915581264 0.916856652 0.922271554 0.924633405 0.985503788 1.377098780 1.454637544</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.07761295" y3="1.46171296" z3="2.23954005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.8195684" y3="2.19758071" z3="1.45601894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.09242588" y3="1.69885814" z3="2.60159497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.12000735" y3="0.46295135" z3="1.76672116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06069213" y3="1.48189063" z3="3.38015386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.06564254" y3="2.48192182" z3="3.85378091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.04600346" y3="1.34209897" z3="2.95923238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.30316365" y3="0.42284265" z3="4.4605978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.47601992" y3="0.47024191" z3="5.1919056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.25414528" y3="-0.5855948" z3="4.00387613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.6320375" y3="0.57153928" z3="5.20769795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.47534746" y3="0.42807053" z3="4.50982525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70635264" y3="1.58251944" z3="5.65515062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80075396" y3="-0.46495869" z3="6.32065457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.9665487" y3="-1.26730878" z3="8.56910464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78785291" y3="-1.99131849" z3="8.41710231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.10759976" y3="-0.84449027" z3="9.58892305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61946761" y3="-2.01151092" z3="8.5680709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60427199" y3="-2.7460635" z3="9.3988984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.18742253" y3="-1.28637707" z3="8.79282559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.27214491" y3="-2.71799221" z3="7.25278892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71178367" y3="-3.21846683" z3="7.36890162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14749999" y3="-1.95223497" z3="6.465672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.30752896" y3="-3.73771018" z3="6.76445347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.93543004" y3="-4.18678721" z3="5.82329165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.2412196" y3="-3.2040003" z3="6.50954558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.60512459" y3="-4.85384979" z3="7.76448042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09424879" y3="-4.45924182" z3="8.67263541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.28576391" y3="-5.6074197" z3="7.32831576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68095906" y3="-5.37556093" z3="8.08198407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.58083564" y3="-1.42300358" z3="6.13857193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.09815487" y3="-0.19440157" z3="7.52449716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26904812" y3="0.5218826" z3="7.4560181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.00102533" y3="0.3517312" z3="7.46932901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51177149" y3="0.68857628" z3="8.39134951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.90635043" y3="-0.74736307" z3="7.51955546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.66020661" y3="0.59088939" z3="6.61467095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62822806" y3="1.00163429" z3="7.31976763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.15968826" y3="0.63612778" z3="6.39279544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.72192072" y3="2.09610084" z3="7.21423892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.70035821" y3="0.70309706" z3="8.49114603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57263444" y3="-0.38684823" z3="8.61126062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.16857513" y3="1.07481577" z3="9.42945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.33555161" y3="1.39525477" z3="8.3793977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.20346627" y3="2.44441671" z3="7.73528571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70992585" y3="1.22620403" z3="9.29681008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0776,1.4617,2.2395;-1.8196,2.1976,1.456;-3.0924,1.6989,2.6016;-2.12,.463,1.7667;-1.0607,1.4819,3.3802;-1.0656,2.4819,3.8538;-.046,1.3421,2.9592;-1.3032,.4228,4.4606;-.476,.4702,5.1919;-1.2541,-.5856,4.0039;-2.632,.5715,5.2077;-3.4753,.4281,4.5098;-2.7064,1.5825,5.6552;-2.8008,-.465,6.3207;-1.9665,-1.2673,8.5691;-2.7879,-1.9913,8.4171;-2.1076,-.8445,9.5889;-.6195,-2.0115,8.5681;-.6043,-2.7461,9.3989;.1874,-1.2864,8.7928;-.2721,-2.718,7.2528;.7118,-3.2185,7.3689;-.1475,-1.9522,6.4657;-1.3075,-3.7377,6.7645;-.9354,-4.1868,5.8233;-2.2412,-3.204,6.5095;-1.6051,-4.8538,7.7645;-2.0942,-4.4592,8.6726;-2.2858,-5.6074,7.3283;-.681,-5.3756,8.082;-3.5808,-1.423,6.1386;-2.0982,-.1944,7.5245;-1.269,.5219,7.456;-7.001,.3517,7.4693;-7.5118,.6886,8.3913;-6.9064,-.7474,7.5196;-7.6602,.5909,6.6147;-5.6282,1.0016,7.3198;-5.1597,.6361,6.3928;-5.7219,2.0961,7.2142;-4.7004,.7031,8.4911;-4.5726,-.3868,8.6113;-5.1686,1.0748,9.4294;-3.3356,1.3953,8.3794;-3.2035,2.4444,7.7353;-2.7099,1.2262,9.2968;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725920128403</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">0.000755370538 0.000148480472 0.049575393844 0.008512703658</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">-0.010540805 -0.000294985 0.000118248 0.000144758 0.000232251 0.000398303 0.000569507 0.000842209 0.001006950 0.001218851 0.001335809 0.002098356 0.003040346 0.003144730 0.003861423 0.004813737 0.005242448 0.005690252 0.007069730 0.007627060 0.008916681 0.010326335 0.011800875 0.012436919 0.016183698 0.019787621 0.023170352 0.026137120 0.026525754 0.028944210 0.031616026 0.032614922 0.033038446 0.035562314 0.038507430 0.040815252 0.045917035 0.046326967 0.048691032 0.050362213 0.050765895 0.051277888 0.051418550 0.051911431 0.052880277 0.055677107 0.056546964 0.058722797 0.059962588 0.061000657 0.065809513 0.068175219 0.073066196 0.076066268 0.077184247 0.077770241 0.077878769 0.080982823 0.083633280 0.086308782 0.090311875 0.100880649 0.102586011 0.103746127 0.107616315 0.112685321 0.113460195 0.114098612 0.115922325 0.116571769 0.130482827 0.133808420 0.139017888 0.145106285 0.148338128 0.153311625 0.159743367 0.165784790 0.171441906 0.174275239 0.178071478 0.181510921 0.190267744 0.202580538 0.208924405 0.213379336 0.217559896 0.230733217 0.245309112 0.256258468 0.309951520 0.324201683 0.350657666 0.354696654 0.409236730 0.450149567 0.499277823 0.535530298 0.562377679 0.595423005 0.620560585 0.637606442 0.678630845 0.734938320 0.741072265 0.744519242 0.753847556 0.764983180 0.776154991 0.778642939 0.781693135 0.782886605 0.791389938 0.794640248 0.810827631 0.817042715 0.820891433 0.825731848 0.835304129 0.845664533 0.855462839 0.865295144 0.880171055 0.891077526 0.897913964 0.915581527 0.916856628 0.922271654 0.924645461 0.985505021 1.377102409 1.454637707</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.07921747" y3="1.45992716" z3="2.24018332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.82112703" y3="2.19585276" z3="1.45680187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.09398911" y3="1.69717372" z3="2.60220807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.12166721" y3="0.4612612" z3="1.76724882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06234584" y3="1.47986999" z3="3.38076426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.06735849" y3="2.47980337" z3="3.85450098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.04767029" y3="1.34014203" z3="2.95987368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.3048133" y3="0.42074084" z3="4.46108567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.47795844" y3="0.46847754" z3="5.19260224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.25519454" y3="-0.58765987" z3="4.004439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63403719" y3="0.56941719" z3="5.20745534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.47693598" y3="0.42455418" z3="4.50945584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70887977" y3="1.58102198" z3="5.65347677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80366111" y3="-0.46482307" z3="6.3224415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.96579387" y3="-1.26611429" z3="8.56994206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78736934" y3="-1.99003198" z3="8.41977166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.10519959" y3="-0.84270885" z3="9.58954243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61909307" y3="-2.01056012" z3="8.56735786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60266927" y3="-2.7444486" z3="9.39870899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.18813793" y3="-1.28542002" z3="8.79013131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.27402993" y3="-2.71815891" z3="7.25237851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71002906" y3="-3.21836574" z3="7.36728839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15089424" y3="-1.95318857" z3="6.4642892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.30982483" y3="-3.73858352" z3="6.76706305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.93923782" y3="-4.18851707" z3="5.82592859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.24400231" y3="-3.20554907" z3="6.51313806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.60524236" y3="-4.85376105" z3="7.76880807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09353138" y3="-4.4585892" z3="8.67686929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.28548746" y3="-5.60844435" z3="7.33454748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68041458" y3="-5.37417655" z3="8.08585865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.58698506" y3="-1.42087549" z3="6.14402139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.09842323" y3="-0.19366233" z3="7.52490188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26800118" y3="0.52077782" z3="7.45391445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.993997" y3="0.34534062" z3="7.46006253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50537904" y3="0.64300515" z3="8.3997505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.88400001" y3="-0.75762324" z3="7.46998007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.65989258" y3="0.60870803" z3="6.61597376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62964183" y3="1.01725184" z3="7.32433688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.15596544" y3="0.67893225" z3="6.38806567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.73759265" y3="2.11380513" z3="7.24225047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69832062" y3="0.7038095" z3="8.4893466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57235028" y3="-0.38781335" z3="8.59670397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.16314056" y3="1.06600665" z3="9.43304727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.33274214" y3="1.39441362" z3="8.37887235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.19977222" y3="2.44400414" z3="7.73537689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70828612" y3="1.22523476" z3="9.2971226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0792,1.4599,2.2402;-1.8211,2.1959,1.4568;-3.094,1.6972,2.6022;-2.1217,.4613,1.7672;-1.0623,1.4799,3.3808;-1.0674,2.4798,3.8545;-.0477,1.3401,2.9599;-1.3048,.4207,4.4611;-.478,.4685,5.1926;-1.2552,-.5877,4.0044;-2.634,.5694,5.2075;-3.4769,.4246,4.5095;-2.7089,1.581,5.6535;-2.8037,-.4648,6.3224;-1.9658,-1.2661,8.5699;-2.7874,-1.99,8.4198;-2.1052,-.8427,9.5895;-.6191,-2.0106,8.5674;-.6027,-2.7444,9.3987;.1881,-1.2854,8.7901;-.274,-2.7182,7.2524;.71,-3.2184,7.3673;-.1509,-1.9532,6.4643;-1.3098,-3.7386,6.7671;-.9392,-4.1885,5.8259;-2.244,-3.2055,6.5131;-1.6052,-4.8538,7.7688;-2.0935,-4.4586,8.6769;-2.2855,-5.6084,7.3345;-.6804,-5.3742,8.0859;-3.587,-1.4209,6.144;-2.0984,-.1937,7.5249;-1.268,.5208,7.4539;-6.994,.3453,7.4601;-7.5054,.643,8.3998;-6.884,-.7576,7.47;-7.6599,.6087,6.616;-5.6296,1.0173,7.3243;-5.156,.6789,6.3881;-5.7376,2.1138,7.2423;-4.6983,.7038,8.4893;-4.5724,-.3878,8.5967;-5.1631,1.066,9.433;-3.3327,1.3944,8.3789;-3.1998,2.444,7.7354;-2.7083,1.2252,9.2971;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725910316575</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">0.002676962250 0.000589172922 0.044939013208 0.008507508692</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">-0.010540794 -0.000654695 0.000118380 0.000145867 0.000235071 0.000401873 0.000575291 0.000850490 0.001023089 0.001259931 0.001407387 0.002114209 0.003078165 0.003744067 0.003861409 0.004817386 0.005244461 0.005696323 0.007070678 0.007627827 0.008916730 0.010326524 0.011801970 0.012437254 0.016183700 0.019788448 0.023173113 0.026138071 0.026536560 0.028965145 0.031617622 0.032614898 0.033039166 0.035562394 0.038528567 0.040816268 0.045917189 0.046326967 0.048691292 0.050375564 0.050775238 0.051281111 0.051418579 0.051911868 0.052880291 0.055680896 0.056548246 0.058722608 0.059962503 0.061000031 0.065826545 0.068175224 0.073066066 0.076066268 0.077197745 0.077770999 0.077915252 0.080982998 0.083634382 0.086311115 0.090311912 0.100880709 0.102586291 0.103746091 0.107616414 0.112685477 0.113467214 0.114098646 0.115925291 0.116591883 0.130483641 0.133808410 0.139017853 0.145107738 0.148338171 0.153314279 0.159743361 0.165784756 0.171441819 0.174275220 0.178071528 0.181511543 0.190523382 0.202858680 0.208924317 0.213426210 0.217640366 0.230785516 0.245480326 0.256678354 0.309971266 0.324202964 0.350690045 0.355087123 0.409237240 0.450149749 0.499282069 0.535958477 0.562378529 0.595423894 0.620570653 0.637606929 0.678630840 0.734947825 0.741183802 0.744519582 0.753847701 0.764983206 0.776160419 0.778756437 0.781693973 0.782886658 0.791504405 0.794642217 0.810863626 0.817042755 0.820891438 0.825731952 0.835430025 0.845665099 0.855463695 0.865295301 0.880542795 0.891077943 0.897913954 0.915581735 0.916856631 0.922273335 0.924661183 0.985505377 1.377103281 1.454637676</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="-2.08377814" y3="1.45854718" z3="2.24320676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.82576778" y3="2.19457662" z3="1.45989283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.09833377" y3="1.69601711" z3="2.60572452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.12670144" y3="0.4599986" z3="1.77004907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06645283" y3="1.477959" z3="3.3833775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.07084813" y3="2.4778313" z3="3.85726987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05197912" y3="1.33778928" z3="2.96213345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.30900234" y3="0.41891961" z3="4.46372401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.4819113" y3="0.46642866" z3="5.19496936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.25990104" y3="-0.58956187" z3="4.00712849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63789598" y3="0.56825617" z3="5.21061469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48134704" y3="0.42183947" z3="4.51354082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.7126257" y3="1.58055613" z3="5.65524375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80630305" y3="-0.46363048" z3="6.32789397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.96108869" y3="-1.26357014" z3="8.57311861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78392874" y3="-1.98698861" z3="8.42712336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.09547694" y3="-0.83957286" z3="9.5931739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61495502" y3="-2.00909561" z3="8.56425824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59485685" y3="-2.74214189" z3="9.39628963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.1941165" y3="-1.28438715" z3="8.78211631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.27742334" y3="-2.71842254" z3="7.24805959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.7070075" y3="-3.2191628" z3="7.35817146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15803074" y3="-1.9544518" z3="6.4583958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.31664846" y3="-3.73879071" z3="6.76954111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.95151245" y3="-4.19016189" z3="5.82680751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.2519374" y3="-3.20543255" z3="6.52006871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.60728692" y3="-4.85247174" z3="7.77437234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09076243" y3="-4.45582307" z3="8.68456805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.29011865" y3="-5.60760669" z3="7.34460969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68082683" y3="-5.37270692" z3="8.08734069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59216199" y3="-1.41826025" z3="6.15425657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.0973513" y3="-0.19114804" z3="7.5283003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26586506" y3="0.52167568" z3="7.45349761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.98281525" y3="0.33791867" z3="7.44125123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50416733" y3="0.62260259" z3="8.3728911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.85757587" y3="-0.75742458" z3="7.446394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.64677188" y3="0.59423602" z3="6.59668939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62717097" y3="1.03134084" z3="7.32568127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.14667306" y3="0.72387127" z3="6.38193326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75009716" y3="2.12839979" z3="7.26964572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69544634" y3="0.70100633" z3="8.48589171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57103542" y3="-0.3928863" z3="8.5748989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15950823" y3="1.04806533" z3="9.43608781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32876195" y3="1.39164652" z3="8.38224693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.19382602" y3="2.44383922" z3="7.74243863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70816385" y3="1.22083331" z3="9.3029997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0838,1.4585,2.2432;-1.8258,2.1946,1.4599;-3.0983,1.696,2.6057;-2.1267,.46,1.77;-1.0665,1.478,3.3834;-1.0708,2.4778,3.8573;-.052,1.3378,2.9621;-1.309,.4189,4.4637;-.4819,.4664,5.195;-1.2599,-.5896,4.0071;-2.6379,.5683,5.2106;-3.4813,.4218,4.5135;-2.7126,1.5806,5.6552;-2.8063,-.4636,6.3279;-1.9611,-1.2636,8.5731;-2.7839,-1.987,8.4271;-2.0955,-.8396,9.5932;-.615,-2.0091,8.5643;-.5949,-2.7421,9.3963;.1941,-1.2844,8.7821;-.2774,-2.7184,7.2481;.707,-3.2192,7.3582;-.158,-1.9545,6.4584;-1.3166,-3.7388,6.7695;-.9515,-4.1902,5.8268;-2.2519,-3.2054,6.5201;-1.6073,-4.8525,7.7744;-2.0908,-4.4558,8.6846;-2.2901,-5.6076,7.3446;-.6808,-5.3727,8.0873;-3.5922,-1.4183,6.1543;-2.0974,-.1911,7.5283;-1.2659,.5217,7.4535;-6.9828,.3379,7.4413;-7.5042,.6226,8.3729;-6.8576,-.7574,7.4464;-7.6468,.5942,6.5967;-5.6272,1.0313,7.3257;-5.1467,.7239,6.3819;-5.7501,2.1284,7.2696;-4.6954,.701,8.4859;-4.571,-.3929,8.5749;-5.1595,1.0481,9.4361;-3.3288,1.3916,8.3822;-3.1938,2.4438,7.7424;-2.7082,1.2208,9.303;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725911315921</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">0.003865825934 0.000580146980 0.060139013611 0.008511673345</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">-0.010541691 -0.001448042 0.000118972 0.000146255 0.000235343 0.000401797 0.000580567 0.000858115 0.001027672 0.001266880 0.001412059 0.002112664 0.003077531 0.003859930 0.004783755 0.005204749 0.005248886 0.005732102 0.007071147 0.007641680 0.008917143 0.010328078 0.011812585 0.012437978 0.016183697 0.019793372 0.023194717 0.026145580 0.026628504 0.029172093 0.031632512 0.032615562 0.033045549 0.035563671 0.038626255 0.040821607 0.045917840 0.046327017 0.048692393 0.050433519 0.050823969 0.051293434 0.051418557 0.051914659 0.052880443 0.055696904 0.056556265 0.058733439 0.059964135 0.061007228 0.065832921 0.068175631 0.073065876 0.076066234 0.077203752 0.077770921 0.077908070 0.080982805 0.083643819 0.086314228 0.090311877 0.100880850 0.102587432 0.103746599 0.107616837 0.112686921 0.113464058 0.114098620 0.115929935 0.116672526 0.130484956 0.133808504 0.139017729 0.145245910 0.148347253 0.153315801 0.159743470 0.165784880 0.171441947 0.174275231 0.178071731 0.181511318 0.191037959 0.202827879 0.208923868 0.213429872 0.217634106 0.230777278 0.245465012 0.256659696 0.309979386 0.324203013 0.350708665 0.355462691 0.409238847 0.450149922 0.499289044 0.537410039 0.562383681 0.595427934 0.621036188 0.637606959 0.678632658 0.734974504 0.741623346 0.744521472 0.753848833 0.764983369 0.776171607 0.778982233 0.781696807 0.782886736 0.791629106 0.794643183 0.810862108 0.817042770 0.820891462 0.825732784 0.835727169 0.845666105 0.855464694 0.865295545 0.880537223 0.891078424 0.897914308 0.915581732 0.916856594 0.922279703 0.924685196 0.985506035 1.377103865 1.454640901</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="-2.08918781" y3="1.45750258" z3="2.24646576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.83206323" y3="2.19363978" z3="1.46294062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10326066" y3="1.69502436" z3="2.61033754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.13285121" y3="0.45903119" z3="1.77318034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.07041258" y3="1.47660053" z3="3.38537933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.07385906" y3="2.47645913" z3="3.85932212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05649355" y3="1.33603012" z3="2.96292419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31213871" y3="0.4177189" z3="4.46605421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48411621" y3="0.46480643" z3="5.19630236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.26429746" y3="-0.59083358" z3="4.00945603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63995268" y3="0.56808549" z3="5.21464359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48459037" y3="0.42142814" z3="4.51904542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.71350706" y3="1.58061828" z3="5.6589901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80700779" y3="-0.46269687" z3="6.33288489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.95644588" y3="-1.26130219" z3="8.57681744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78070774" y3="-1.98409478" z3="8.43571442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.08477708" y3="-0.83671999" z3="9.59736945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61082506" y3="-2.00787293" z3="8.5607075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.58631333" y3="-2.74003316" z3="9.39341507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.19999443" y3="-1.2834595" z3="8.77311491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28119381" y3="-2.71896088" z3="7.24338158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70368609" y3="-3.21992053" z3="7.34847472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16590053" y3="-1.95606547" z3="6.45203968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.32356566" y3="-3.73949245" z3="6.772064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.96395794" y3="-4.19234082" z3="5.82790631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.25979183" y3="-3.20580733" z3="6.52697256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.60937439" y3="-4.85161698" z3="7.77999029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.08687841" y3="-4.45330167" z3="8.69268578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.29575217" y3="-5.6064528" z3="7.35521747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68159772" y3="-5.37260322" z3="8.08793959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59287478" y3="-1.41738599" z3="6.16125005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.09711407" y3="-0.1886771" z3="7.5326091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26547084" y3="0.5237914" z3="7.45539092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.97338863" y3="0.33340155" z3="7.42314155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.4992564" y3="0.57774596" z3="8.37165462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.83405255" y3="-0.76679615" z3="7.38625499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63879562" y3="0.61463191" z3="6.58382743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62413491" y3="1.03908681" z3="7.32590754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.13923959" y3="0.7440916" z3="6.38504612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75272977" y3="2.13197674" z3="7.27824538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69465315" y3="0.70330092" z3="8.48547811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57318231" y3="-0.38951168" z3="8.57158772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15909253" y3="1.04835256" z3="9.43431103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.325876" y3="1.3905574" z3="8.38544573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18813189" y3="2.44382135" z3="7.74747578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70883631" y3="1.21869916" z3="9.30852487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0892,1.4575,2.2465;-1.8321,2.1936,1.4629;-3.1033,1.695,2.6103;-2.1329,.459,1.7732;-1.0704,1.4766,3.3854;-1.0739,2.4765,3.8593;-.0565,1.336,2.9629;-1.3121,.4177,4.4661;-.4841,.4648,5.1963;-1.2643,-.5908,4.0095;-2.64,.5681,5.2146;-3.4846,.4214,4.519;-2.7135,1.5806,5.659;-2.807,-.4627,6.3329;-1.9564,-1.2613,8.5768;-2.7807,-1.9841,8.4357;-2.0848,-.8367,9.5974;-.6108,-2.0079,8.5607;-.5863,-2.74,9.3934;.2,-1.2835,8.7731;-.2812,-2.719,7.2434;.7037,-3.2199,7.3485;-.1659,-1.9561,6.452;-1.3236,-3.7395,6.7721;-.964,-4.1923,5.8279;-2.2598,-3.2058,6.527;-1.6094,-4.8516,7.78;-2.0869,-4.4533,8.6927;-2.2958,-5.6065,7.3552;-.6816,-5.3726,8.0879;-3.5929,-1.4174,6.1613;-2.0971,-.1887,7.5326;-1.2655,.5238,7.4554;-6.9734,.3334,7.4231;-7.4993,.5777,8.3717;-6.8341,-.7668,7.3863;-7.6388,.6146,6.5838;-5.6241,1.0391,7.3259;-5.1392,.7441,6.385;-5.7527,2.132,7.2782;-4.6947,.7033,8.4855;-4.5732,-.3895,8.5716;-5.1591,1.0484,9.4343;-3.3259,1.3906,8.3854;-3.1881,2.4438,7.7475;-2.7088,1.2187,9.3085;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725892301024</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">0.006348142627 0.000941708033 0.045089422981 0.008512986170</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">-0.010548509 -0.002091975 0.000118886 0.000146208 0.000238468 0.000403061 0.000580001 0.000856674 0.001037113 0.001272361 0.001429388 0.002113084 0.003084580 0.003861217 0.004808387 0.005243841 0.005671039 0.005949346 0.007071461 0.007646139 0.008917608 0.010328972 0.011836680 0.012438441 0.016184057 0.019822155 0.023273118 0.026163028 0.026897593 0.030140815 0.031751627 0.032622682 0.033090449 0.035570081 0.039032907 0.040840342 0.045917898 0.046327200 0.048695464 0.050506529 0.050938058 0.051329852 0.051418604 0.051919640 0.052880682 0.055707264 0.056565817 0.058753195 0.059968759 0.061020029 0.065855341 0.068176488 0.073065602 0.076066187 0.077203642 0.077770974 0.077906873 0.080982656 0.083637332 0.086314597 0.090313528 0.100886004 0.102608194 0.103747489 0.107618595 0.112690757 0.113463960 0.114098604 0.115936835 0.116888558 0.130487437 0.133808681 0.139017714 0.145498496 0.148365261 0.153369269 0.159744964 0.165787324 0.171442346 0.174275620 0.178072020 0.181512923 0.192084508 0.202822103 0.208926044 0.213429320 0.217631020 0.230775842 0.245467799 0.256657208 0.310002023 0.324203028 0.350744084 0.356301208 0.409245389 0.450152304 0.499298405 0.540789286 0.562397226 0.595435543 0.622168776 0.637607445 0.678635633 0.735023603 0.742599363 0.744527863 0.753854892 0.764983524 0.776193155 0.779467895 0.781712504 0.782886899 0.791725185 0.794643078 0.811041313 0.817042758 0.820891708 0.825735796 0.836473861 0.845670584 0.855466809 0.865295760 0.880532740 0.891078446 0.897914187 0.915581950 0.916856640 0.922282123 0.924685946 0.985509079 1.377103646 1.454643601</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="-2.09513665" y3="1.45666865" z3="2.24922437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.83945168" y3="2.192828" z3="1.46525811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10830216" y3="1.69458083" z3="2.61537424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.14030868" y3="0.45828659" z3="1.77588427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.07383283" y3="1.47512973" z3="3.38590285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.07556817" y3="2.47502365" z3="3.85978377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.0609279" y3="1.33378851" z3="2.96128366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31421622" y3="0.41661277" z3="4.46723826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48477009" y3="0.46303409" z3="5.19591346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.26833621" y3="-0.59207615" z3="4.01076346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64047296" y3="0.56877556" z3="5.21810425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48637067" y3="0.42286123" z3="4.52390978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.71202395" y3="1.58157499" z3="5.6621679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80744505" y3="-0.46125402" z3="6.33709386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.95224729" y3="-1.25949363" z3="8.57967299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.77775508" y3="-1.98160295" z3="8.44285888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.07525311" y3="-0.83450579" z3="9.60056033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.60747225" y3="-2.0072634" z3="8.55722895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.57889749" y3="-2.73838464" z3="9.39068978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.20486613" y3="-1.28308639" z3="8.76422389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28537961" y3="-2.72029446" z3="7.23920595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70002127" y3="-3.22105629" z3="7.33952461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17455296" y3="-1.95860649" z3="6.44607019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.33028563" y3="-3.74150485" z3="6.77534771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.97574669" y3="-4.19609848" z3="5.83021394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.26744468" y3="-3.20791725" z3="6.53404245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61103885" y3="-4.85178388" z3="7.78670844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.08296488" y3="-4.45174186" z3="8.70141728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.3002664" y3="-5.60679986" z3="7.36716567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68197834" y3="-5.37291591" z3="8.09017952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59428354" y3="-1.41529097" z3="6.16680811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.09622167" y3="-0.18663224" z3="7.53610674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26481672" y3="0.52589218" z3="7.45739187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.9618462" y3="0.32087036" z3="7.40266084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48831907" y3="0.54960399" z3="8.34657999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.81597442" y3="-0.77055344" z3="7.35309827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62889315" y3="0.6112328" z3="6.56965169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62087513" y3="1.04742634" z3="7.32622834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.12106691" y3="0.78918103" z3="6.37455015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7718103" y3="2.14498713" z3="7.30910848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69353409" y3="0.70175164" z3="8.48524829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57258509" y3="-0.39257263" z3="8.56349466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15995044" y3="1.04040239" z3="9.43655148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32461486" y3="1.38985008" z3="8.38975684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18605783" y3="2.44427475" z3="7.75364248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70956033" y3="1.21725453" z3="9.3139972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0951,1.4567,2.2492;-1.8395,2.1928,1.4653;-3.1083,1.6946,2.6154;-2.1403,.4583,1.7759;-1.0738,1.4751,3.3859;-1.0756,2.475,3.8598;-.0609,1.3338,2.9613;-1.3142,.4166,4.4672;-.4848,.463,5.1959;-1.2683,-.5921,4.0108;-2.6405,.5688,5.2181;-3.4864,.4229,4.5239;-2.712,1.5816,5.6622;-2.8074,-.4613,6.3371;-1.9522,-1.2595,8.5797;-2.7778,-1.9816,8.4429;-2.0753,-.8345,9.6006;-.6075,-2.0073,8.5572;-.5789,-2.7384,9.3907;.2049,-1.2831,8.7642;-.2854,-2.7203,7.2392;.7,-3.2211,7.3395;-.1746,-1.9586,6.4461;-1.3303,-3.7415,6.7753;-.9757,-4.1961,5.8302;-2.2674,-3.2079,6.534;-1.611,-4.8518,7.7867;-2.083,-4.4517,8.7014;-2.3003,-5.6068,7.3672;-.682,-5.3729,8.0902;-3.5943,-1.4153,6.1668;-2.0962,-.1866,7.5361;-1.2648,.5259,7.4574;-6.9618,.3209,7.4027;-7.4883,.5496,8.3466;-6.816,-.7706,7.3531;-7.6289,.6112,6.5697;-5.6209,1.0474,7.3262;-5.1211,.7892,6.3746;-5.7718,2.145,7.3091;-4.6935,.7018,8.4852;-4.5726,-.3926,8.5635;-5.16,1.0404,9.4366;-3.3246,1.3899,8.3898;-3.1861,2.4443,7.7536;-2.7096,1.2173,9.314;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725887566525</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">0.006371669148 0.000977926150 0.046812857824 0.008511755620</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">-0.010578129 -0.002958176 0.000120011 0.000146590 0.000238314 0.000403156 0.000584458 0.000856780 0.001037429 0.001273652 0.001433492 0.002113096 0.003090006 0.003863119 0.004820818 0.005265806 0.005702358 0.005925296 0.007071957 0.007651391 0.008917839 0.010329428 0.011865708 0.012439490 0.016184455 0.019825675 0.023334596 0.026171798 0.027115452 0.031251245 0.032506392 0.032726442 0.033669102 0.035593164 0.040090177 0.040941847 0.045917863 0.046327244 0.048700207 0.050545059 0.051056285 0.051405072 0.051419459 0.051927759 0.052880664 0.055722104 0.056578261 0.058777172 0.059976560 0.061041498 0.065847417 0.068176118 0.073065308 0.076066120 0.077203788 0.077770921 0.077908918 0.080983297 0.083635242 0.086324016 0.090318709 0.100914849 0.102720633 0.103748467 0.107622710 0.112697508 0.113470804 0.114098592 0.115943720 0.117253609 0.130488394 0.133809544 0.139017560 0.145784735 0.148394365 0.153546656 0.159749552 0.165787528 0.171441976 0.174275634 0.178071981 0.181514270 0.192263796 0.203001298 0.208925032 0.213432594 0.217646556 0.230796464 0.245493422 0.256724556 0.310000034 0.324202968 0.350748460 0.356404705 0.409246543 0.450152434 0.499303061 0.543575940 0.562420387 0.595454977 0.625580666 0.637607377 0.678644396 0.735047482 0.743237436 0.744539659 0.753858376 0.764983981 0.776205235 0.779979199 0.781733816 0.782887117 0.791746424 0.794642944 0.812121052 0.817042768 0.820891707 0.825738054 0.837351542 0.845672561 0.855467384 0.865296315 0.880711548 0.891078573 0.897914024 0.915582227 0.916857039 0.922283669 0.924689711 0.985508970 1.377104262 1.454643592</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="-2.10133319" y3="1.45642518" z3="2.25223529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.84658794" y3="2.19208144" z3="1.46750942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.11329478" y3="1.69582112" z3="2.62072791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.14898016" y3="0.45800342" z3="1.77919948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.07725623" y3="1.47383355" z3="3.38643866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.07628532" y3="2.47395704" z3="3.85983115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.06560655" y3="1.33065264" z3="2.95944556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31684836" y3="0.41624631" z3="4.4689123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48578299" y3="0.46187495" z3="5.19581247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.27347344" y3="-0.59274615" z3="4.01283356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64147665" y3="0.57135568" z3="5.22213841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48891266" y3="0.42685648" z3="4.52956935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70988991" y3="1.58431708" z3="5.66656176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80882622" y3="-0.45716949" z3="6.34205188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.9492743" y3="-1.25623078" z3="8.58278131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.77585814" y3="-1.97765356" z3="8.44923575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.06698678" y3="-0.83223958" z3="9.60454167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.60525177" y3="-2.00524387" z3="8.55307934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.5725707" y3="-2.73524191" z3="9.38737445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.20900972" y3="-1.28163315" z3="8.75448309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.29104301" y3="-2.72087146" z3="7.23447234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69509527" y3="-3.22118733" z3="7.32988972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18496757" y3="-1.96089121" z3="6.43899864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.33833144" y3="-3.74351844" z3="6.77903364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.98922926" y3="-4.20008441" z3="5.83277911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.27690782" y3="-3.21058271" z3="6.54193131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61283292" y3="-4.85174126" z3="7.79443348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.07922047" y3="-4.44996252" z3="8.71123457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.30444677" y3="-5.6077606" z3="7.38062904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68185085" y3="-5.37210133" z3="8.09331549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59649688" y3="-1.41050322" z3="6.17415616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.09743072" y3="-0.18082419" z3="7.5417778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26330906" y3="0.52823554" z3="7.45963885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.95025839" y3="0.31865656" z3="7.38496304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49208592" y3="0.51101102" z3="8.33569778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.77762287" y3="-0.77403641" z3="7.30628542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.61736124" y3="0.60947466" z3="6.55383795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.6184199" y3="1.06234194" z3="7.32732588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.12031099" y3="0.81368394" z3="6.38209702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77207971" y3="2.15169158" z3="7.31551385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69133889" y3="0.70158281" z3="8.48321266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57468389" y3="-0.39543012" z3="8.54728942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15575161" y3="1.02942598" z3="9.43990695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.31900857" y3="1.38509941" z3="8.3925267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.17824212" y3="2.44309607" z3="7.76065138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.71034683" y3="1.21238549" z3="9.32152721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.1013,1.4564,2.2522;-1.8466,2.1921,1.4675;-3.1133,1.6958,2.6207;-2.149,.458,1.7792;-1.0773,1.4738,3.3864;-1.0763,2.474,3.8598;-.0656,1.3307,2.9594;-1.3168,.4162,4.4689;-.4858,.4619,5.1958;-1.2735,-.5927,4.0128;-2.6415,.5714,5.2221;-3.4889,.4269,4.5296;-2.7099,1.5843,5.6666;-2.8088,-.4572,6.3421;-1.9493,-1.2562,8.5828;-2.7759,-1.9777,8.4492;-2.067,-.8322,9.6045;-.6053,-2.0052,8.5531;-.5726,-2.7352,9.3874;.209,-1.2816,8.7545;-.291,-2.7209,7.2345;.6951,-3.2212,7.3299;-.185,-1.9609,6.439;-1.3383,-3.7435,6.779;-.9892,-4.2001,5.8328;-2.2769,-3.2106,6.5419;-1.6128,-4.8517,7.7944;-2.0792,-4.45,8.7112;-2.3044,-5.6078,7.3806;-.6819,-5.3721,8.0933;-3.5965,-1.4105,6.1742;-2.0974,-.1808,7.5418;-1.2633,.5282,7.4596;-6.9503,.3187,7.385;-7.4921,.511,8.3357;-6.7776,-.774,7.3063;-7.6174,.6095,6.5538;-5.6184,1.0623,7.3273;-5.1203,.8137,6.3821;-5.7721,2.1517,7.3155;-4.6913,.7016,8.4832;-4.5747,-.3954,8.5473;-5.1558,1.0294,9.4399;-3.319,1.3851,8.3925;-3.1782,2.4431,7.7607;-2.7103,1.2124,9.3215;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725876032004</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">0.007490745174 0.001161920532 0.036820149157 0.008512254528</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">-0.010786105 -0.003084419 0.000120992 0.000146469 0.000239997 0.000403535 0.000583078 0.000855147 0.001037395 0.001273642 0.001434104 0.002113128 0.003089750 0.003863546 0.004823356 0.005276214 0.005704055 0.005981577 0.007076894 0.007671625 0.008917838 0.010329348 0.011875238 0.012447720 0.016184760 0.019825584 0.023365236 0.026175239 0.027209404 0.031389952 0.032590397 0.032892044 0.035268316 0.035779656 0.040744870 0.042595303 0.045919140 0.046327373 0.048704737 0.050551780 0.051100953 0.051417707 0.051527375 0.051932103 0.052880857 0.055722109 0.056581884 0.058780401 0.059978391 0.061049529 0.065880570 0.068176151 0.073064911 0.076066083 0.077205000 0.077770880 0.077905658 0.080984250 0.083638701 0.086347805 0.090326947 0.100966989 0.102971340 0.103748718 0.107629145 0.112702717 0.113553944 0.114098813 0.115951436 0.117814399 0.130489689 0.133810298 0.139017500 0.145907791 0.148406530 0.153707465 0.159753538 0.165787451 0.171441727 0.174275608 0.178072171 0.181515348 0.192279849 0.203036126 0.208925893 0.213429246 0.217640500 0.230791380 0.245481727 0.256697373 0.310002722 0.324203131 0.350753379 0.356513989 0.409247029 0.450152420 0.499305342 0.546118549 0.562451023 0.595476667 0.630411626 0.637607314 0.678661203 0.735060711 0.743724580 0.744565571 0.753862098 0.764984253 0.776216304 0.780607060 0.781797970 0.782887459 0.791949116 0.794642886 0.814880380 0.817043617 0.820891722 0.825744142 0.838995495 0.845678579 0.855468318 0.865296923 0.880703988 0.891078662 0.897913995 0.915582155 0.916857249 0.922284409 0.924694811 0.985509468 1.377103770 1.454643913</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="-2.10726063" y3="1.45703192" z3="2.25423226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.8528776" y3="2.19132159" z3="1.46810468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.11761832" y3="1.69920612" z3="2.6253436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.15870353" y3="0.45824143" z3="1.78234353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.08002011" y3="1.47289609" z3="3.38557325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.07551897" y3="2.47334537" z3="3.85833375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.06983585" y3="1.32719564" z3="2.95597868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31904683" y3="0.41652171" z3="4.46923283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48626043" y3="0.46086846" z3="5.19421804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.27893296" y3="-0.5929129" z3="4.01388673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64123748" y3="0.574214" z3="5.22592622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.49097793" y3="0.43181789" z3="4.53567036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70645451" y3="1.58750358" z3="5.66977202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80718949" y3="-0.45542841" z3="6.34558589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.94328545" y3="-1.25545643" z3="8.58450392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.77215047" y3="-1.97516434" z3="8.45498213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.05672229" y3="-0.82949514" z3="9.6060719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.60084447" y3="-2.00660393" z3="8.55045022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.56483562" y3="-2.73530857" z3="9.38568051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.21503745" y3="-1.2833276" z3="8.74640927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.29503629" y3="-2.72388653" z3="7.2308126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69131914" y3="-3.2248554" z3="7.32058362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.19374676" y3="-1.96472215" z3="6.43402391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.34632107" y3="-3.7459411" z3="6.78321648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.00348631" y3="-4.2045459" z3="5.83560127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.28564007" y3="-3.21205344" z3="6.55066679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61542936" y3="-4.8520218" z3="7.8023501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.07645714" y3="-4.44820929" z3="8.72100377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.30942647" y3="-5.60895503" z3="7.39419717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68271737" y3="-5.3717234" z3="8.09704727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59815231" y3="-1.40695355" z3="6.17808041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.09080128" y3="-0.18307344" z3="7.54142119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26109135" y3="0.53130442" z3="7.46176097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.93891343" y3="0.30334635" z3="7.36531746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47660162" y3="0.47704097" z3="8.31567932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.76161476" y3="-0.78095583" z3="7.26946527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.6076907" y3="0.61358198" z3="6.53867755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.61631802" y3="1.06386465" z3="7.32773415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.10265026" y3="0.85047692" z3="6.37251912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79219754" y3="2.15783898" z3="7.34344785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69153181" y3="0.70135847" z3="8.48274791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57099926" y3="-0.39288649" z3="8.54430166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.16006822" y3="1.02481877" z3="9.43731448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32265275" y3="1.39125152" z3="8.40054306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.1794079" y3="2.44861986" z3="7.77108627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.7116004" y3="1.21127019" z3="9.32598879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.1073,1.457,2.2542;-1.8529,2.1913,1.4681;-3.1176,1.6992,2.6253;-2.1587,.4582,1.7823;-1.08,1.4729,3.3856;-1.0755,2.4733,3.8583;-.0698,1.3272,2.956;-1.319,.4165,4.4692;-.4863,.4609,5.1942;-1.2789,-.5929,4.0139;-2.6412,.5742,5.2259;-3.491,.4318,4.5357;-2.7065,1.5875,5.6698;-2.8072,-.4554,6.3456;-1.9433,-1.2555,8.5845;-2.7722,-1.9752,8.455;-2.0567,-.8295,9.6061;-.6008,-2.0066,8.5505;-.5648,-2.7353,9.3857;.215,-1.2833,8.7464;-.295,-2.7239,7.2308;.6913,-3.2249,7.3206;-.1937,-1.9647,6.434;-1.3463,-3.7459,6.7832;-1.0035,-4.2045,5.8356;-2.2856,-3.2121,6.5507;-1.6154,-4.852,7.8024;-2.0765,-4.4482,8.721;-2.3094,-5.609,7.3942;-.6827,-5.3717,8.097;-3.5982,-1.407,6.1781;-2.0908,-.1831,7.5414;-1.2611,.5313,7.4618;-6.9389,.3033,7.3653;-7.4766,.477,8.3157;-6.7616,-.781,7.2695;-7.6077,.6136,6.5387;-5.6163,1.0639,7.3277;-5.1027,.8505,6.3725;-5.7922,2.1578,7.3434;-4.6915,.7014,8.4827;-4.571,-.3929,8.5443;-5.1601,1.0248,9.4373;-3.3227,1.3913,8.4005;-3.1794,2.4486,7.7711;-2.7116,1.2113,9.326;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725888447936</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">0.006704556705 0.001006260181 0.039980482714 0.008509384296</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">-0.011650346 -0.001741562 0.000122700 0.000146735 0.000241811 0.000404054 0.000582570 0.000853868 0.001037383 0.001273679 0.001435375 0.002113081 0.003090663 0.003864292 0.004823262 0.005277253 0.005704068 0.006038957 0.007085051 0.007673425 0.008920361 0.010329648 0.011874495 0.012455887 0.016185076 0.019828126 0.023375497 0.026176529 0.027242765 0.031413863 0.032596578 0.032919293 0.035496247 0.036394327 0.040784908 0.044688261 0.045927270 0.046327871 0.048712162 0.050553856 0.051117765 0.051417680 0.051664803 0.051937728 0.052881963 0.055725229 0.056585073 0.058784158 0.059980708 0.061063821 0.065965216 0.068176517 0.073065087 0.076066008 0.077205677 0.077771127 0.077914799 0.080986947 0.083647486 0.086383576 0.090336654 0.101022811 0.103301988 0.103749358 0.107638086 0.112705652 0.113613869 0.114099289 0.115955787 0.118270549 0.130490062 0.133811242 0.139017244 0.145974859 0.148414285 0.153862920 0.159759858 0.165787801 0.171441494 0.174275922 0.178072768 0.181515011 0.192326823 0.203171823 0.208924855 0.213427910 0.217642909 0.230806607 0.245501517 0.256746246 0.310001866 0.324205771 0.350753368 0.356506258 0.409247313 0.450152693 0.499305596 0.547067622 0.562469196 0.595489781 0.635036516 0.637607431 0.678688007 0.735062901 0.743933448 0.744594455 0.753863485 0.764984948 0.776221814 0.781010406 0.781892777 0.782887958 0.792354950 0.794643277 0.817038114 0.818065326 0.820892137 0.825753614 0.840507553 0.845683241 0.855468156 0.865297579 0.880820338 0.891078666 0.897913905 0.915581987 0.916857258 0.922284653 0.924708845 0.985509669 1.377105657 1.454643933</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="-2.11304146" y3="1.45917908" z3="2.25665674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.85784732" y3="2.19132691" z3="1.46880465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.12123615" y3="1.70635163" z3="2.63040796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.17022578" y3="0.46002971" z3="1.78612023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.082183" y3="1.47224879" z3="3.3848167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.07280169" y3="2.47290851" z3="3.85697912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.07388143" y3="1.32278545" z3="2.9520471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.32116746" y3="0.41709956" z3="4.46979383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48599608" y3="0.45933591" z3="5.19228522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.28538683" y3="-0.5925199" z3="4.01441839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64106605" y3="0.57939909" z3="5.22977989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.49276796" y3="0.43978541" z3="4.54145901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70210162" y3="1.59183151" z3="5.6766843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80733645" y3="-0.44911939" z3="6.34918771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.94252874" y3="-1.24936155" z3="8.58803104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.77205894" y3="-1.96862852" z3="8.46158512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.04938339" y3="-0.82624426" z3="9.61112768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.6008729" y3="-2.00233975" z3="8.54499734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.56103239" y3="-2.72974001" z3="9.3812754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.217712" y3="-1.28057535" z3="8.73521641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.30285405" y3="-2.72393773" z3="7.22587475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.68400586" y3="-3.22438137" z3="7.31191365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.20539866" y3="-1.96768817" z3="6.42568245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.35571728" y3="-3.74834109" z3="6.78761946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.01766245" y3="-4.20983056" z3="5.83984828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.29600027" y3="-3.21547757" z3="6.55802213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61943909" y3="-4.85137429" z3="7.81153633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.07598299" y3="-4.44512996" z3="8.73127094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.31528906" y3="-5.60959011" z3="7.40898659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.6853057" y3="-5.37021417" z3="8.10301105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59259697" y3="-1.40324136" z3="6.18211719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.09810145" y3="-0.16976873" z3="7.55120624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26060448" y3="0.53505804" z3="7.46480767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.92622404" y3="0.29626314" z3="7.3482534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47591453" y3="0.44036579" z3="8.30055969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.72788398" y3="-0.78614083" z3="7.22948478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.59503928" y3="0.60487184" z3="6.52474907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.61227036" y3="1.07340126" z3="7.32961443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.09880949" y3="0.87261829" z3="6.379109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79385176" y3="2.16029445" z3="7.35384283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68701037" y3="0.69753505" z3="8.48241345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57341078" y3="-0.40001351" z3="8.53349332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15232845" y3="1.01521239" z3="9.44101817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.31184939" y3="1.37764636" z3="8.39745353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.17146801" y3="2.440869" z3="7.77126374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.71175816" y3="1.2076972" z3="9.33306227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.113,1.4592,2.2567;-1.8578,2.1913,1.4688;-3.1212,1.7064,2.6304;-2.1702,.46,1.7861;-1.0822,1.4722,3.3848;-1.0728,2.4729,3.857;-.0739,1.3228,2.952;-1.3212,.4171,4.4698;-.486,.4593,5.1923;-1.2854,-.5925,4.0144;-2.6411,.5794,5.2298;-3.4928,.4398,4.5415;-2.7021,1.5918,5.6767;-2.8073,-.4491,6.3492;-1.9425,-1.2494,8.588;-2.7721,-1.9686,8.4616;-2.0494,-.8262,9.6111;-.6009,-2.0023,8.545;-.561,-2.7297,9.3813;.2177,-1.2806,8.7352;-.3029,-2.7239,7.2259;.684,-3.2244,7.3119;-.2054,-1.9677,6.4257;-1.3557,-3.7483,6.7876;-1.0177,-4.2098,5.8398;-2.296,-3.2155,6.558;-1.6194,-4.8514,7.8115;-2.076,-4.4451,8.7313;-2.3153,-5.6096,7.409;-.6853,-5.3702,8.103;-3.5926,-1.4032,6.1821;-2.0981,-.1698,7.5512;-1.2606,.5351,7.4648;-6.9262,.2963,7.3483;-7.4759,.4404,8.3006;-6.7279,-.7861,7.2295;-7.595,.6049,6.5247;-5.6123,1.0734,7.3296;-5.0988,.8726,6.3791;-5.7939,2.1603,7.3538;-4.687,.6975,8.4824;-4.5734,-.4,8.5335;-5.1523,1.0152,9.441;-3.3118,1.3776,8.3975;-3.1715,2.4409,7.7713;-2.7118,1.2077,9.3331;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725905171132</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">0.003955239569 0.000628487665 0.045104912745 0.008529969800</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">-0.012850938 -0.000500480 0.000122745 0.000147288 0.000246801 0.000404607 0.000579166 0.000855592 0.001037798 0.001274568 0.001440146 0.002113074 0.003091638 0.003864536 0.004824690 0.005277102 0.005704780 0.006059902 0.007084446 0.007673163 0.008921096 0.010330321 0.011875266 0.012456364 0.016185147 0.019826742 0.023378938 0.026178102 0.027249011 0.031415896 0.032597011 0.032924289 0.035513300 0.036608561 0.040795086 0.045714531 0.046010369 0.046330557 0.048720972 0.050554888 0.051122611 0.051417624 0.051764128 0.051943849 0.052882826 0.055725014 0.056587275 0.058785414 0.059982387 0.061076555 0.065983877 0.068175978 0.073064923 0.076065940 0.077205305 0.077771095 0.077914773 0.080987831 0.083668927 0.086426017 0.090345017 0.101062922 0.103582051 0.103750451 0.107646680 0.112706837 0.113667122 0.114099589 0.115957486 0.118542098 0.130490409 0.133811566 0.139017102 0.145971456 0.148413494 0.153954123 0.159767473 0.165787468 0.171440920 0.174276045 0.178072974 0.181515400 0.192321505 0.203156270 0.208926413 0.213428045 0.217638822 0.230805249 0.245493073 0.256742250 0.310005451 0.324207888 0.350754592 0.356561138 0.409248630 0.450155840 0.499306074 0.547463143 0.562483743 0.595491384 0.636461752 0.637612510 0.678712033 0.735062954 0.744016895 0.744617656 0.753864442 0.764985015 0.776226437 0.781190381 0.782015708 0.782887970 0.792529008 0.794644382 0.817039369 0.819854043 0.820893068 0.825771109 0.841543638 0.845695476 0.855468420 0.865298303 0.880814945 0.891079817 0.897914814 0.915582379 0.916859334 0.922284090 0.924714809 0.985538164 1.377136878 1.454645457</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="-2.10659297" y3="1.45979531" z3="2.2538877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.85081292" y3="2.19300765" z3="1.46721009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.11601379" y3="1.70498174" z3="2.6256356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.16111355" y3="0.46093729" z3="1.78243053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.07833285" y3="1.47353955" z3="3.38437987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.07153758" y3="2.47388399" z3="3.85729833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.06880704" y3="1.32597287" z3="2.95380659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31819767" y3="0.41727313" z3="4.46804014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48476666" y3="0.46031611" z3="5.19244317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.27973238" y3="-0.59202213" z3="4.01218201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63996051" y3="0.5767144" z3="5.22533598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48998672" y3="0.43565401" z3="4.53520942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70390856" y3="1.58931242" z3="5.67123329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80663616" y3="-0.45274518" z3="6.3443131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.94577068" y3="-1.25277785" z3="8.58448085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.77415328" y3="-1.97273387" z3="8.45416865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.05864627" y3="-0.8287033" z3="9.60666734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.60330071" y3="-2.00428061" z3="8.54928937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.56768435" y3="-2.73270104" z3="9.38482023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.21319857" y3="-1.28170828" z3="8.74518414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.2970716" y3="-2.72326077" z3="7.23068526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.68918507" y3="-3.22404074" z3="7.32172928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.19491172" y3="-1.96529486" z3="6.4328011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.3475677" y3="-3.74634995" z3="6.78381062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.0038543" y3="-4.20602724" z3="5.83716081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.2865688" y3="-3.21294188" z3="6.54982451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61767606" y3="-4.85133232" z3="7.80387101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.07974621" y3="-4.44666401" z3="8.72152657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.31120781" y3="-5.60861618" z3="7.39567171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68544527" y3="-5.37088524" z3="8.1000638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.593089" y3="-1.40649391" z3="6.1756578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.09612312" y3="-0.17614958" z3="7.54481195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26162866" y3="0.5324811" z3="7.46216387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.93863415" y3="0.30319084" z3="7.36857638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48068063" y3="0.47678586" z3="8.31828779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.75717166" y3="-0.78263286" z3="7.2745897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.60702805" y3="0.60454951" z3="6.54109683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.61565538" y3="1.06259846" z3="7.32856665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.10737141" y3="0.84004465" z3="6.37848114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78627444" y3="2.15277811" z3="7.33619996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68939533" y3="0.69909001" z3="8.48339211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57208391" y3="-0.39675836" z3="8.54477234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15541191" y3="1.02407909" z3="9.43912401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.31730434" y3="1.38362378" z3="8.39532114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.17758482" y3="2.44344281" z3="7.76575067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.7109115" y3="1.21152371" z3="9.32593485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.1066,1.4598,2.2539;-1.8508,2.193,1.4672;-3.116,1.705,2.6256;-2.1611,.4609,1.7824;-1.0783,1.4735,3.3844;-1.0715,2.4739,3.8573;-.0688,1.326,2.9538;-1.3182,.4173,4.468;-.4848,.4603,5.1924;-1.2797,-.592,4.0122;-2.64,.5767,5.2253;-3.49,.4357,4.5352;-2.7039,1.5893,5.6712;-2.8066,-.4527,6.3443;-1.9458,-1.2528,8.5845;-2.7742,-1.9727,8.4542;-2.0586,-.8287,9.6067;-.6033,-2.0043,8.5493;-.5677,-2.7327,9.3848;.2132,-1.2817,8.7452;-.2971,-2.7233,7.2307;.6892,-3.224,7.3217;-.1949,-1.9653,6.4328;-1.3476,-3.7463,6.7838;-1.0039,-4.206,5.8372;-2.2866,-3.2129,6.5498;-1.6177,-4.8513,7.8039;-2.0797,-4.4467,8.7215;-2.3112,-5.6086,7.3957;-.6854,-5.3709,8.1001;-3.5931,-1.4065,6.1757;-2.0961,-.1761,7.5448;-1.2616,.5325,7.4622;-6.9386,.3032,7.3686;-7.4807,.4768,8.3183;-6.7572,-.7826,7.2746;-7.607,.6045,6.5411;-5.6157,1.0626,7.3286;-5.1074,.84,6.3785;-5.7863,2.1528,7.3362;-4.6894,.6991,8.4834;-4.5721,-.3968,8.5448;-5.1554,1.0241,9.4391;-3.3173,1.3836,8.3953;-3.1776,2.4434,7.7658;-2.7109,1.2115,9.3259;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725923777888</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">0.000939024684 0.000139771117 0.025534539930 0.008514561636</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">-0.015293118 -0.000832445 -0.000023225 0.000148149 0.000213833 0.000389602 0.000608710 0.000890241 0.001066507 0.001293007 0.001961439 0.002178014 0.003156672 0.003872648 0.004824993 0.005308688 0.005707338 0.006237801 0.007099752 0.007675943 0.008921866 0.010330686 0.011871380 0.012461383 0.016185428 0.019827480 0.023383765 0.026180132 0.027258460 0.031417367 0.032596325 0.032931298 0.035528059 0.036917375 0.040807751 0.045886596 0.046323147 0.046983198 0.048736914 0.050556229 0.051129293 0.051417625 0.051865708 0.051968781 0.052882627 0.055722475 0.056600228 0.058795438 0.059988727 0.061129802 0.066001156 0.068175531 0.073067980 0.076066094 0.077205491 0.077771383 0.078010271 0.080995913 0.083696372 0.086495328 0.090357388 0.101109811 0.103746066 0.103979109 0.107662561 0.112709076 0.113747454 0.114100061 0.115959574 0.118866649 0.130491170 0.133811833 0.139017666 0.145939158 0.148408616 0.154214755 0.159787276 0.165787144 0.171441734 0.174277343 0.178073080 0.181517667 0.192353513 0.203323888 0.208929875 0.213433884 0.217736650 0.230894257 0.245746811 0.257259694 0.310010747 0.324210027 0.350780750 0.356643855 0.409249943 0.450159832 0.499306926 0.547884949 0.562506087 0.595492691 0.637571797 0.638041510 0.678756489 0.735064019 0.744095830 0.744649046 0.753865870 0.764985088 0.776230366 0.781304112 0.782166828 0.782892799 0.792752152 0.794647298 0.817039572 0.820890272 0.822224791 0.825829026 0.843039910 0.845732358 0.855470323 0.865307401 0.880975281 0.891081242 0.897916048 0.915586355 0.916863154 0.922285205 0.924721925 0.985603894 1.377218992 1.454658347</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="-2.09786663" y3="1.46820747" z3="2.24814649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.83667207" y3="2.19859613" z3="1.46057103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10449909" y3="1.72278946" z3="2.62148811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.16225605" y3="0.46947706" z3="1.77739056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06757896" y3="1.4734002" z3="3.3769232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.05300411" y3="2.47330152" z3="3.85088433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05972316" y3="1.31937855" z3="2.94444375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.3126231" y3="0.41732454" z3="4.45964618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.47886447" y3="0.45567202" z3="5.1839754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.278852" y3="-0.59172754" z3="4.00281219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63362769" y3="0.58118422" z3="5.21744241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.4842055" y3="0.44394633" z3="4.52718708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.69437364" y3="1.59388522" z3="5.66332271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80360172" y3="-0.44976432" z3="6.33517764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.95067082" y3="-1.2511088" z3="8.57792756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.77913391" y3="-1.97019779" z3="8.44349427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.069618" y3="-0.82550683" z3="9.59881966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.60928411" y3="-2.00395478" z3="8.5522326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.5793436" y3="-2.73108957" z3="9.38900042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.20656868" y3="-1.28172516" z3="8.75151277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.29688177" y3="-2.72496576" z3="7.2364434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.68755347" y3="-3.22798117" z3="7.33376673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18865086" y3="-1.96802959" z3="6.43852884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.34728806" y3="-3.74588425" z3="6.78466382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.99843638" y3="-4.20887021" z3="5.84158345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.28311883" y3="-3.21017254" z3="6.54323941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.62766232" y3="-4.84770789" z3="7.80529047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09590806" y3="-4.43951954" z3="8.71815859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.31959231" y3="-5.60461303" z3="7.39380881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.69899068" y3="-5.36851079" z3="8.11004589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59163104" y3="-1.40249917" z3="6.16291703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.09314044" y3="-0.17724984" z3="7.53537323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26095179" y3="0.53457032" z3="7.45771036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.94173271" y3="0.28653544" z3="7.38962668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48157594" y3="0.45911582" z3="8.34382233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.75320701" y3="-0.80097471" z3="7.29700209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.61664293" y3="0.58282294" z3="6.565185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62243399" y3="1.05472667" z3="7.33785238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.11540221" y3="0.8333456" z3="6.38371287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.80067003" y3="2.14617117" z3="7.34465251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68814317" y3="0.69892785" z3="8.48823835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.5634964" y3="-0.39625786" z3="8.55173976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15107186" y3="1.02320518" z3="9.44663165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32176312" y3="1.39244002" z3="8.39208818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18850564" y3="2.44859423" z3="7.75765705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.7053948" y3="1.22114945" z3="9.315751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0979,1.4682,2.2481;-1.8367,2.1986,1.4606;-3.1045,1.7228,2.6215;-2.1623,.4695,1.7774;-1.0676,1.4734,3.3769;-1.053,2.4733,3.8509;-.0597,1.3194,2.9444;-1.3126,.4173,4.4596;-.4789,.4557,5.184;-1.2789,-.5917,4.0028;-2.6336,.5812,5.2174;-3.4842,.4439,4.5272;-2.6944,1.5939,5.6633;-2.8036,-.4498,6.3352;-1.9507,-1.2511,8.5779;-2.7791,-1.9702,8.4435;-2.0696,-.8255,9.5988;-.6093,-2.004,8.5522;-.5793,-2.7311,9.389;.2066,-1.2817,8.7515;-.2969,-2.725,7.2364;.6876,-3.228,7.3338;-.1887,-1.968,6.4385;-1.3473,-3.7459,6.7847;-.9984,-4.2089,5.8416;-2.2831,-3.2102,6.5432;-1.6277,-4.8477,7.8053;-2.0959,-4.4395,8.7182;-2.3196,-5.6046,7.3938;-.699,-5.3685,8.11;-3.5916,-1.4025,6.1629;-2.0931,-.1772,7.5354;-1.261,.5346,7.4577;-6.9417,.2865,7.3896;-7.4816,.4591,8.3438;-6.7532,-.801,7.297;-7.6166,.5828,6.5652;-5.6224,1.0547,7.3379;-5.1154,.8333,6.3837;-5.8007,2.1462,7.3447;-4.6881,.6989,8.4882;-4.5635,-.3963,8.5517;-5.1511,1.0232,9.4466;-3.3218,1.3924,8.3921;-3.1885,2.4486,7.7577;-2.7054,1.2211,9.3158;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725913267162</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">0.003548168785 0.000567417011 0.032956367495 0.008509293685</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">-0.015419033 -0.000469932 -0.000007910 0.000148130 0.000230671 0.000399107 0.000611020 0.000900232 0.001069414 0.001297454 0.002057282 0.002425802 0.003234905 0.003914167 0.004833654 0.005356882 0.005748320 0.006290972 0.007116440 0.007679381 0.008921900 0.010330728 0.011885102 0.012463358 0.016185684 0.019828069 0.023383932 0.026180221 0.027258910 0.031417376 0.032596351 0.032931357 0.035528006 0.036918281 0.040808733 0.045890448 0.046323222 0.046991045 0.048737622 0.050561956 0.051132561 0.051417894 0.051869274 0.051969796 0.052883150 0.055722928 0.056600677 0.058796970 0.059989110 0.061131969 0.066032900 0.068175903 0.073068948 0.076066086 0.077232422 0.077773234 0.078071560 0.080995970 0.083747247 0.086533886 0.090363206 0.101111246 0.103746098 0.103988632 0.107662947 0.112709008 0.113767334 0.114100106 0.115960498 0.118928548 0.130493630 0.133811915 0.139017729 0.145938419 0.148408873 0.154284203 0.159788451 0.165787096 0.171442092 0.174277648 0.178073291 0.181520790 0.192421690 0.203625857 0.208930662 0.213488298 0.217798406 0.230979012 0.245890950 0.257894703 0.310024693 0.324210890 0.350794459 0.356881000 0.409250165 0.450162197 0.499307213 0.547978583 0.562506579 0.595492707 0.637571788 0.638057974 0.678757287 0.735065286 0.744100980 0.744650933 0.753865922 0.764985320 0.776230439 0.781304261 0.782168075 0.782893987 0.792773996 0.794647612 0.817039562 0.820890216 0.822320916 0.825830691 0.843192611 0.845744007 0.855472998 0.865307543 0.881713052 0.891084387 0.897916881 0.915586834 0.916865457 0.922296838 0.924761648 0.985606507 1.377228972 1.454663925</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="-2.09171514" y3="1.48239308" z3="2.24713238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.8257314" y3="2.21259441" z3="1.46107486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.09505748" y3="1.74509468" z3="2.62344172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.16620356" y3="0.48573405" z3="1.77378714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.05889802" y3="1.47500636" z3="3.37358466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.03481969" y3="2.47318223" z3="3.85068216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05332538" y3="1.31387349" z3="2.93848586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31007418" y3="0.41738858" z3="4.45333169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.47575911" y3="0.44867528" z3="5.17741128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.28233382" y3="-0.59054367" z3="3.99372721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.62982397" y3="0.5859494" z3="5.21234577">
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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="-2.68742675" y3="1.59854651" z3="5.65872744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80056929" y3="-0.44533728" z3="6.32964689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.95082852" y3="-1.24591904" z3="8.57417049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78043559" y3="-1.96385888" z3="8.4392754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.07047693" y3="-0.81915746" z3="9.59480686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61046213" y3="-2.00109786" z3="8.55071848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.58217888" y3="-2.72597361" z3="9.38970302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.20703748" y3="-1.27989072" z3="8.74829297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.29952872" y3="-2.72658734" z3="7.23658336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.35375142" y3="-3.74504264" z3="6.78681937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.00474337" y3="-4.21386578" z3="5.8462988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.28688895" y3="-3.20620938" z3="6.54095622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.64182655" y3="-4.84082921" z3="7.81214088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.11086784" y3="-4.42618245" z3="8.72217047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.33645337" y3="-5.5965026" z3="7.40215043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.71606684" y3="-5.36440654" z3="8.12195005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.58757027" y3="-1.39876875" z3="6.15619696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.09136006" y3="-0.1725836" z3="7.53064199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.25889423" y3="0.53906769" z3="7.45355774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.94071001" y3="0.26842991" z3="7.40125709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47156072" y3="0.4553718" z3="8.3518756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.75813822" y3="-0.81584746" z3="7.32392856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.6185024" y3="0.55639821" z3="6.57569758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62284864" y3="1.03318763" z3="7.33875691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.12092418" y3="0.80038923" z3="6.38854815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.80059259" y3="2.12176672" z3="7.33337858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68489787" y3="0.69350449" z3="8.49049422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.55442725" y3="-0.39949934" z3="8.56386767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14761885" y3="1.02346747" z3="9.44601756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32220061" y3="1.39385151" z3="8.38775514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.19669108" y3="2.45014838" z3="7.75142643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70166055" y3="1.22759622" z3="9.30990076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0917,1.4824,2.2471;-1.8257,2.2126,1.4611;-3.0951,1.7451,2.6234;-2.1662,.4857,1.7738;-1.0589,1.475,3.3736;-1.0348,2.4732,3.8507;-.0533,1.3139,2.9385;-1.3101,.4174,4.4533;-.4758,.4487,5.1774;-1.2823,-.5905,3.9937;-2.6298,.5859,5.2123;-3.4814,.4518,4.5228;-2.6874,1.5985,5.6587;-2.8006,-.4453,6.3296;-1.9508,-1.2459,8.5742;-2.7804,-1.9639,8.4393;-2.0705,-.8192,9.5948;-.6105,-2.0011,8.5507;-.5822,-2.726,9.3897;.207,-1.2799,8.7483;-.2995,-2.7266,7.2366;.6834,-3.2327,7.3359;-.1881,-1.9722,6.4365;-1.3538,-3.745,6.7868;-1.0047,-4.2139,5.8463;-2.2869,-3.2062,6.541;-1.6418,-4.8408,7.8121;-2.1109,-4.4262,8.7222;-2.3365,-5.5965,7.4022;-.7161,-5.3644,8.122;-3.5876,-1.3988,6.1562;-2.0914,-.1726,7.5306;-1.2589,.5391,7.4536;-6.9407,.2684,7.4013;-7.4716,.4554,8.3519;-6.7581,-.8158,7.3239;-7.6185,.5564,6.5757;-5.6228,1.0332,7.3388;-5.1209,.8004,6.3885;-5.8006,2.1218,7.3334;-4.6849,.6935,8.4905;-4.5544,-.3995,8.5639;-5.1476,1.0235,9.446;-3.3222,1.3939,8.3878;-3.1967,2.4501,7.7514;-2.7017,1.2276,9.3099;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725911006256</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">0.003137378254 0.000515564800 0.030931596365 0.008515455015</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">-0.015391288 -0.000810500 0.000005223 0.000150809 0.000245176 0.000398981 0.000672241 0.000898528 0.001074142 0.001304047 0.002058795 0.002527977 0.003288269 0.004053908 0.004848218 0.005392713 0.005802564 0.006365790 0.007188666 0.007679508 0.008922454 0.010330879 0.011917321 0.012469030 0.016186079 0.019828166 0.023385529 0.026180235 0.027261165 0.031418335 0.032596358 0.032931482 0.035528133 0.036926023 0.040809630 0.045905868 0.046323631 0.047120030 0.048737554 0.050568350 0.051136561 0.051417987 0.051887179 0.051977126 0.052883520 0.055723370 0.056600798 0.058797708 0.059989276 0.061132690 0.066039072 0.068175647 0.073070817 0.076066009 0.077273829 0.077773325 0.078150230 0.080996178 0.083801197 0.086556532 0.090367887 0.101111154 0.103746189 0.103991220 0.107663500 0.112708984 0.113808076 0.114100988 0.115963063 0.119195120 0.130503211 0.133811985 0.139018746 0.145946248 0.148408666 0.154457264 0.159793667 0.165788570 0.171442117 0.174277937 0.178073252 0.181523901 0.192491016 0.204078741 0.208931441 0.213589020 0.217950702 0.231015364 0.246045090 0.258689940 0.310048488 0.324213498 0.350803446 0.357240633 0.409250158 0.450162300 0.499310781 0.548135425 0.562511077 0.595492864 0.637574268 0.638070679 0.678758969 0.735065964 0.744145142 0.744676705 0.753865927 0.764985780 0.776232051 0.781376653 0.782267673 0.782894327 0.792780929 0.794652640 0.817040855 0.820890463 0.822323350 0.825830847 0.843660670 0.845773910 0.855476262 0.865309541 0.882751057 0.891085666 0.897919469 0.915586901 0.916865598 0.922304059 0.924834841 0.985608232 1.377232696 1.454681733</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="-2.08175598" y3="1.49437301" z3="2.24594254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.81301483" y3="2.22915745" z3="1.46512128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.08485547" y3="1.75668532" z3="2.622268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.15747939" y3="0.50124313" z3="1.76601145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.05120297" y3="1.4774413" z3="3.37415166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.02515826" y3="2.47264019" z3="3.85675814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.04551409" y3="1.3159081" z3="2.94007836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.30722946" y3="0.41477016" z3="4.44780849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.47502247" y3="0.44140566" z3="5.17440064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.27942071" y3="-0.59086066" z3="3.98352677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.62885769" y3="0.58154532" z3="5.20371248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.4785885" y3="0.44536269" z3="4.51236587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.68937149" y3="1.59414308" z3="5.64952529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80033544" y3="-0.44831888" z3="6.32203727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.95453159" y3="-1.24439236" z3="8.56957598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78376132" y3="-1.96237982" z3="8.43342837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.07715588" y3="-0.81579298" z3="9.58904896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61455541" y3="-2.00057397" z3="8.55236458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59063978" y3="-2.724607" z3="9.39212858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.20270296" y3="-1.28019754" z3="8.75289834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.29801258" y3="-2.72823534" z3="7.24113352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.68289347" y3="-3.23662659" z3="7.34700145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17993843" y3="-1.9751446" z3="6.44080931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.35160866" y3="-3.74458207" z3="6.78640605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.99726685" y3="-4.21625664" z3="5.84965965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.28152777" y3="-3.20388266" z3="6.53303977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.65025753" y3="-4.83733107" z3="7.81174326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.12518543" y3="-4.41955982" z3="8.71685456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.34373239" y3="-5.59150921" z3="7.39799314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.72870087" y3="-5.36313335" z3="8.12992136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.58576454" y3="-1.40268218" z3="6.14924858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.09305444" y3="-0.17271402" z3="7.52380164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.25896532" y3="0.53691346" z3="7.44530044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.94578637" y3="0.25862291" z3="7.4247421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47504276" y3="0.45175688" z3="8.38033756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.75683412" y3="-0.83013294" z3="7.35486016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63027497" y3="0.5328999" z3="6.60106098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62853472" y3="1.02613578" z3="7.34188736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.13192928" y3="0.78415085" z3="6.38803984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.80830776" y3="2.11604789" z3="7.32739338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68246325" y3="0.6981414" z3="8.49143805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.55032341" y3="-0.3941375" z3="8.57651666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14022508" y3="1.03837355" z3="9.44552808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32098732" y3="1.39727514" z3="8.37476359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.20065847" y3="2.44918172" z3="7.73003697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.69573212" y3="1.23933253" z3="9.29521774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0818,1.4944,2.2459;-1.813,2.2292,1.4651;-3.0849,1.7567,2.6223;-2.1575,.5012,1.766;-1.0512,1.4774,3.3742;-1.0252,2.4726,3.8568;-.0455,1.3159,2.9401;-1.3072,.4148,4.4478;-.475,.4414,5.1744;-1.2794,-.5909,3.9835;-2.6289,.5815,5.2037;-3.4786,.4454,4.5124;-2.6894,1.5941,5.6495;-2.8003,-.4483,6.322;-1.9545,-1.2444,8.5696;-2.7838,-1.9624,8.4334;-2.0772,-.8158,9.589;-.6146,-2.0006,8.5524;-.5906,-2.7246,9.3921;.2027,-1.2802,8.7529;-.298,-2.7282,7.2411;.6829,-3.2366,7.347;-.1799,-1.9751,6.4408;-1.3516,-3.7446,6.7864;-.9973,-4.2163,5.8497;-2.2815,-3.2039,6.533;-1.6503,-4.8373,7.8117;-2.1252,-4.4196,8.7169;-2.3437,-5.5915,7.398;-.7287,-5.3631,8.1299;-3.5858,-1.4027,6.1492;-2.0931,-.1727,7.5238;-1.259,.5369,7.4453;-6.9458,.2586,7.4247;-7.475,.4518,8.3803;-6.7568,-.8301,7.3549;-7.6303,.5329,6.6011;-5.6285,1.0261,7.3419;-5.1319,.7842,6.388;-5.8083,2.116,7.3274;-4.6825,.6981,8.4914;-4.5503,-.3941,8.5765;-5.1402,1.0384,9.4455;-3.321,1.3973,8.3748;-3.2007,2.4492,7.73;-2.6957,1.2393,9.2952;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725910668848</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">0.002476564633 0.000462137582 0.037428503657 0.008523292396</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">-0.015383973 -0.000359746 -0.000000507 0.000150059 0.000260935 0.000402859 0.000647044 0.000899592 0.001076464 0.001302547 0.002059176 0.002521878 0.003287810 0.004079968 0.004862286 0.005404437 0.005831935 0.006392489 0.007256632 0.007680477 0.008925278 0.010331627 0.011935901 0.012480982 0.016186636 0.019829786 0.023388750 0.026180313 0.027268275 0.031423954 0.032596461 0.032933109 0.035529694 0.036971765 0.040810591 0.045914750 0.046324072 0.047216399 0.048738631 0.050570817 0.051141453 0.051418292 0.051895193 0.051978119 0.052887688 0.055722587 0.056601420 0.058798834 0.059989594 0.061134504 0.066042736 0.068176239 0.073070803 0.076065869 0.077290978 0.077773276 0.078208908 0.080996380 0.083875177 0.086587556 0.090372704 0.101111524 0.103747225 0.104000412 0.107664503 0.112709087 0.113826810 0.114102339 0.115965019 0.119444487 0.130513150 0.133812044 0.139019055 0.145962041 0.148408907 0.154622668 0.159801587 0.165788948 0.171442410 0.174278333 0.178073246 0.181524092 0.192659291 0.204340303 0.208932723 0.213607170 0.218057051 0.231035327 0.246178047 0.258979480 0.310070056 0.324224915 0.350815801 0.357588389 0.409252797 0.450163944 0.499316518 0.548274172 0.562511329 0.595493763 0.637577893 0.638115180 0.678760085 0.735071728 0.744241300 0.744722191 0.753866873 0.764985867 0.776235836 0.781447148 0.782392303 0.782898506 0.792800761 0.794654618 0.817041679 0.820890706 0.822331703 0.825831071 0.844256936 0.845827042 0.855481956 0.865315623 0.883467596 0.891086052 0.897924344 0.915589741 0.916866309 0.922320293 0.924949992 0.985610519 1.377241680 1.454681935</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="-2.07560798" y3="1.50139195" z3="2.24790867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.80640308" y3="2.24231565" z3="1.47295507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.08171116" y3="1.75680323" z3="2.62128439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.14447267" y3="0.51084111" z3="1.76135625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.05056153" y3="1.48246145" z3="3.38097808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.03134931" y3="2.47494612" z3="3.86948074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.0419951" y3="1.32782338" z3="2.9509839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.30751436" y3="0.41304412" z3="4.44767661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.47996086" y3="0.44100004" z3="5.17935648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.27109314" y3="-0.59023796" z3="3.97889851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63470122" y3="0.57008142" z3="5.19599096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.47973229" y3="0.42572806" z3="4.50050037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.705031" y3="1.58350251" z3="5.63889713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80562673" y3="-0.45647684" z3="6.31741816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.95938386" y3="-1.2462994" z3="8.56675166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78745171" y3="-1.96551206" z3="8.42983324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.08582945" y3="-0.81488507" z3="9.58461156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.6185334" y3="-2.00091712" z3="8.55609302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59797468" y3="-2.72496322" z3="9.39597992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.19706909" y3="-1.2796466" z3="8.76056606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.29490392" y3="-2.72780671" z3="7.24600202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.68584329" y3="-3.23561539" z3="7.3564834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.173337" y3="-1.97416647" z3="6.4466746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.34568732" y3="-3.74458987" z3="6.78524302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.98758366" y3="-4.21370368" z3="5.84850233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.27589927" y3="-3.20518741" z3="6.53010426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.6460699" y3="-4.83988937" z3="7.80724993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.12351489" y3="-4.42445397" z3="8.71228983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.33809419" y3="-5.59372597" z3="7.38992966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.724728" y3="-5.36545561" z3="8.12649038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59447307" y3="-1.40939043" z3="6.150058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.09553991" y3="-0.17821379" z3="7.51709714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.25958998" y3="0.52878401" z3="7.43502481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.95134952" y3="0.26495761" z3="7.44069959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47053725" y3="0.48293533" z3="8.39363342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.77732223" y3="-0.82434612" z3="7.39228866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63717507" y3="0.53291754" z3="6.61491304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62875369" y3="1.02073999" z3="7.33954419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.14072111" y3="0.75670491" z3="6.38914792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79904842" y3="2.11088361" z3="7.30770171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.67976736" y3="0.70290586" z3="8.48926641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.54817302" y3="-0.38956028" z3="8.58152929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13429003" y3="1.05008583" z3="9.44366431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.31788913" y3="1.40014788" z3="8.3631033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.1983698" y3="2.44816588" z3="7.71188887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.68912993" y3="1.24633208" z3="9.2818374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0756,1.5014,2.2479;-1.8064,2.2423,1.473;-3.0817,1.7568,2.6213;-2.1445,.5108,1.7614;-1.0506,1.4825,3.381;-1.0313,2.4749,3.8695;-.042,1.3278,2.951;-1.3075,.413,4.4477;-.48,.441,5.1794;-1.2711,-.5902,3.9789;-2.6347,.5701,5.196;-3.4797,.4257,4.5005;-2.705,1.5835,5.6389;-2.8056,-.4565,6.3174;-1.9594,-1.2463,8.5668;-2.7875,-1.9655,8.4298;-2.0858,-.8149,9.5846;-.6185,-2.0009,8.5561;-.598,-2.725,9.396;.1971,-1.2796,8.7606;-.2949,-2.7278,7.246;.6858,-3.2356,7.3565;-.1733,-1.9742,6.4467;-1.3457,-3.7446,6.7852;-.9876,-4.2137,5.8485;-2.2759,-3.2052,6.5301;-1.6461,-4.8399,7.8072;-2.1235,-4.4245,8.7123;-2.3381,-5.5937,7.3899;-.7247,-5.3655,8.1265;-3.5945,-1.4094,6.1501;-2.0955,-.1782,7.5171;-1.2596,.5288,7.435;-6.9513,.265,7.4407;-7.4705,.4829,8.3936;-6.7773,-.8243,7.3923;-7.6372,.5329,6.6149;-5.6288,1.0207,7.3395;-5.1407,.7567,6.3891;-5.799,2.1109,7.3077;-4.6798,.7029,8.4893;-4.5482,-.3896,8.5815;-5.1343,1.0501,9.4437;-3.3179,1.4001,8.3631;-3.1984,2.4482,7.7119;-2.6891,1.2463,9.2818;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725917323575</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">0.001404127325 0.000271532874 0.038482957052 0.008510489701</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">-0.015412579 -0.000299787 0.000103040 0.000153399 0.000226437 0.000399581 0.000622464 0.000923677 0.001077771 0.001302048 0.002060280 0.002565112 0.003293734 0.004079959 0.004864512 0.005402558 0.005834790 0.006396445 0.007281941 0.007680036 0.008928615 0.010331424 0.011938908 0.012488445 0.016186925 0.019829617 0.023396154 0.026180825 0.027277156 0.031426058 0.032596475 0.032933915 0.035531822 0.037017166 0.040812529 0.045919701 0.046324161 0.047246628 0.048738617 0.050572919 0.051143902 0.051418735 0.051896053 0.051979124 0.052887530 0.055722598 0.056601994 0.058800076 0.059989857 0.061139317 0.066045420 0.068177085 0.073072009 0.076066158 0.077301580 0.077773438 0.078206470 0.080998321 0.083974857 0.086645398 0.090380991 0.101111497 0.103747208 0.104000078 0.107664815 0.112709419 0.113828983 0.114102419 0.115966104 0.119589580 0.130520257 0.133812051 0.139019265 0.146029406 0.148409328 0.154758662 0.159809166 0.165789276 0.171442913 0.174278873 0.178073443 0.181524724 0.192701541 0.204358530 0.208933131 0.213618135 0.218060591 0.231035214 0.246180065 0.258990087 0.310070792 0.324224923 0.350815844 0.357597455 0.409252835 0.450164195 0.499317750 0.548280165 0.562512218 0.595493963 0.637581445 0.638192989 0.678760355 0.735074980 0.744288807 0.744757131 0.753866924 0.764985878 0.776236348 0.781455080 0.782424278 0.782901160 0.792810356 0.794656927 0.817042100 0.820890778 0.822423346 0.825831090 0.844528114 0.845887475 0.855488078 0.865316413 0.883630710 0.891087336 0.897924473 0.915590126 0.916868057 0.922332936 0.925024667 0.985613854 1.377259596 1.454694583</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="-2.07848902" y3="1.49141772" z3="2.24803614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.81447321" y3="2.23486075" z3="1.47379132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.0891427" y3="1.73544648" z3="2.61693466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.13388189" y3="0.49987217" z3="1.76181317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.05802602" y3="1.48477173" z3="3.38534021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.05063069" y3="2.47829797" z3="3.87219161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.04610734" y3="1.3392866" z3="2.9597256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.30920275" y3="0.41496494" z3="4.45296634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48317379" y3="0.44988834" z3="5.18612384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.26478708" y3="-0.58879214" z3="3.98555235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63890445" y3="0.56439908" z3="5.19868578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48192826" y3="0.41566455" z3="4.50150489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.71491426" y3="1.57762505" z3="5.64131226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80771931" y3="-0.46294159" z3="6.31983853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.96042885" y3="-1.25299959" z3="8.56858248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78706871" y3="-1.97359722" z3="8.43050142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.08850195" y3="-0.82234681" z3="9.58660603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61778063" y3="-2.00486318" z3="8.55873154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59708593" y3="-2.73120285" z3="9.39661693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.19583415" y3="-1.28237416" z3="8.76685135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.29002683" y3="-2.72693207" z3="7.24700279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69224416" y3="-3.23189842" z3="7.35700901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17002579" y3="-1.97039837" z3="6.45026283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.33685648" y3="-3.74575841" z3="6.78193006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.97776413" y3="-4.20827261" z3="5.84231996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.26968352" y3="-3.20910108" z3="6.5305448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.63082479" y3="-4.84797219" z3="7.79837613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.10790411" y3="-4.43962856" z3="8.7067499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.32051742" y3="-5.60234244" z3="7.37837424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.70667244" y3="-5.37160372" z3="8.11250902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59548293" y3="-1.41642844" z3="6.15212326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.09724346" y3="-0.18513904" z3="7.51884972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26239078" y3="0.52309232" z3="7.43741061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.95953897" y3="0.28970446" z3="7.43967404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48104231" y3="0.52141829" z3="8.39000859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.79565802" y3="-0.80387106" z3="7.4001596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.6396113" y3="0.55530574" z3="6.60971671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62727145" y3="1.02668635" z3="7.33411076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.13978766" y3="0.74977035" z3="6.3855146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78396079" y3="2.11875367" z3="7.29381249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68417809" y3="0.70861786" z3="8.48822453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.55749718" y3="-0.38263384" z3="8.58785068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14103392" y3="1.0640473" z3="9.43695206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.31938654" y3="1.39968925" z3="8.36606762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.19321525" y3="2.44713152" z3="7.7158731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.69222613" y3="1.24084154" z3="9.28475474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0785,1.4914,2.248;-1.8145,2.2349,1.4738;-3.0891,1.7354,2.6169;-2.1339,.4999,1.7618;-1.058,1.4848,3.3853;-1.0506,2.4783,3.8722;-.0461,1.3393,2.9597;-1.3092,.415,4.453;-.4832,.4499,5.1861;-1.2648,-.5888,3.9856;-2.6389,.5644,5.1987;-3.4819,.4157,4.5015;-2.7149,1.5776,5.6413;-2.8077,-.4629,6.3198;-1.9604,-1.253,8.5686;-2.7871,-1.9736,8.4305;-2.0885,-.8223,9.5866;-.6178,-2.0049,8.5587;-.5971,-2.7312,9.3966;.1958,-1.2824,8.7669;-.29,-2.7269,7.247;.6922,-3.2319,7.357;-.17,-1.9704,6.4503;-1.3369,-3.7458,6.7819;-.9778,-4.2083,5.8423;-2.2697,-3.2091,6.5305;-1.6308,-4.848,7.7984;-2.1079,-4.4396,8.7067;-2.3205,-5.6023,7.3784;-.7067,-5.3716,8.1125;-3.5955,-1.4164,6.1521;-2.0972,-.1851,7.5188;-1.2624,.5231,7.4374;-6.9595,.2897,7.4397;-7.481,.5214,8.39;-6.7957,-.8039,7.4002;-7.6396,.5553,6.6097;-5.6273,1.0267,7.3341;-5.1398,.7498,6.3855;-5.784,2.1188,7.2938;-4.6842,.7086,8.4882;-4.5575,-.3826,8.5879;-5.141,1.064,9.437;-3.3194,1.3997,8.3661;-3.1932,2.4471,7.7159;-2.6922,1.2408,9.2848;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725923432261</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">0.001825761912 0.000346562719 0.031986786507 0.008507854122</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">-0.015402852 -0.000206975 0.000147003 0.000156996 0.000257616 0.000411850 0.000660605 0.000918440 0.001077360 0.001303137 0.002059984 0.002594075 0.003298684 0.004080207 0.004865487 0.005402863 0.005836386 0.006397355 0.007299664 0.007679826 0.008933316 0.010331974 0.011940470 0.012495447 0.016187006 0.019829146 0.023403759 0.026181235 0.027288055 0.031428593 0.032596619 0.032935046 0.035534754 0.037083691 0.040814542 0.045922003 0.046324190 0.047263444 0.048738588 0.050573233 0.051144644 0.051418776 0.051896246 0.051979602 0.052887882 0.055722652 0.056602155 0.058800593 0.059990308 0.061139898 0.066046744 0.068177985 0.073071542 0.076066499 0.077300624 0.077773627 0.078207575 0.080997840 0.083986051 0.086651181 0.090382123 0.101111501 0.103747363 0.103999868 0.107664916 0.112709582 0.113839133 0.114102694 0.115966617 0.119711251 0.130527095 0.133812070 0.139019569 0.146062609 0.148409353 0.154819235 0.159813043 0.165790125 0.171443562 0.174278823 0.178073612 0.181525416 0.192814542 0.204389075 0.208934646 0.213620353 0.218067172 0.231036086 0.246182516 0.259000484 0.310073130 0.324225235 0.350817031 0.357678107 0.409252894 0.450166458 0.499318869 0.548328234 0.562513078 0.595494206 0.637590800 0.638295866 0.678760313 0.735078488 0.744346597 0.744832794 0.753868265 0.764985878 0.776238637 0.781467855 0.782493489 0.782901087 0.792816897 0.794656935 0.817042341 0.820891257 0.822430937 0.825831328 0.844786435 0.845976661 0.855489924 0.865316728 0.883896985 0.891087385 0.897924683 0.915590524 0.916868373 0.922334862 0.925032321 0.985619051 1.377269616 1.454698582</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="-2.08491099" y3="1.47272063" z3="2.2452601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.8260968" y3="2.21333776" z3="1.46653636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.09814861" y3="1.71070486" z3="2.61107492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.13148333" y3="0.477514" z3="1.76541914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06571181" y3="1.48166429" z3="3.38394912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.06566093" y3="2.47886287" z3="3.86346957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05238582" y3="1.34004022" z3="2.96049361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31079129" y3="0.4177445" z3="4.45900737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48331184" y3="0.45961556" z3="5.19017564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.26444762" y3="-0.58864839" z3="3.9975762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63913515" y3="0.5677159" z3="5.20673756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.4831867" y3="0.42074039" z3="4.51060098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.71317725" y3="1.58048994" z3="5.65049102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80794231" y3="-0.4612924" z3="6.32645195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.95958836" y3="-1.25713365" z3="8.57231004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78494533" y3="-1.97859501" z3="8.43163769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.08870971" y3="-0.83006756" z3="9.59160104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61585137" y3="-2.00674098" z3="8.56029297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59400406" y3="-2.73589111" z3="9.39565983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.19632166" y3="-1.28349485" z3="8.77087727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28650799" y3="-2.72364691" z3="7.24628789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69709788" y3="-3.22630365" z3="7.35441306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16887063" y3="-1.9641573" z3="6.45204599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.33029991" y3="-3.74394609" z3="6.77813361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.97019309" y3="-4.20183098" z3="5.83675344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.26488736" y3="-3.20929799" z3="6.52916346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61999078" y3="-4.85105289" z3="7.79053244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.098462" y3="-4.44783832" z3="8.70032395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.30667978" y3="-5.60657286" z3="7.3680194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.69389535" y3="-5.3723282" z3="8.10262242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59631223" y3="-1.41438998" z3="6.15722916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.09704614" y3="-0.18628567" z3="7.52577411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26294688" y3="0.52304258" z3="7.44650571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.96285721" y3="0.3086194" z3="7.42819945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48434404" y3="0.54023839" z3="8.37677304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.80984875" y3="-0.78404935" z3="7.38545494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63811739" y3="0.58729253" z3="6.59697081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62548379" y3="1.03748086" z3="7.33222271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.1373823" y3="0.76150159" z3="6.38534593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77495307" y3="2.13069751" z3="7.29694941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68793057" y3="0.70473027" z3="8.48740651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.56316449" y3="-0.38968779" z3="8.57262868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14762464" y3="1.04852026" z3="9.44116834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32131065" y3="1.39500896" z3="8.37671772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18981061" y3="2.44588175" z3="7.73311102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.69897946" y3="1.22954316" z3="9.29751265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0849,1.4727,2.2453;-1.8261,2.2133,1.4665;-3.0981,1.7107,2.6111;-2.1315,.4775,1.7654;-1.0657,1.4817,3.3839;-1.0657,2.4789,3.8635;-.0524,1.34,2.9605;-1.3108,.4177,4.459;-.4833,.4596,5.1902;-1.2644,-.5886,3.9976;-2.6391,.5677,5.2067;-3.4832,.4207,4.5106;-2.7132,1.5805,5.6505;-2.8079,-.4613,6.3265;-1.9596,-1.2571,8.5723;-2.7849,-1.9786,8.4316;-2.0887,-.8301,9.5916;-.6159,-2.0067,8.5603;-.594,-2.7359,9.3957;.1963,-1.2835,8.7709;-.2865,-2.7236,7.2463;.6971,-3.2263,7.3544;-.1689,-1.9642,6.452;-1.3303,-3.7439,6.7781;-.9702,-4.2018,5.8368;-2.2649,-3.2093,6.5292;-1.62,-4.8511,7.7905;-2.0985,-4.4478,8.7003;-2.3067,-5.6066,7.368;-.6939,-5.3723,8.1026;-3.5963,-1.4144,6.1572;-2.097,-.1863,7.5258;-1.2629,.523,7.4465;-6.9629,.3086,7.4282;-7.4843,.5402,8.3768;-6.8098,-.784,7.3855;-7.6381,.5873,6.597;-5.6255,1.0375,7.3322;-5.1374,.7615,6.3853;-5.775,2.1307,7.2969;-4.6879,.7047,8.4874;-4.5632,-.3897,8.5726;-5.1476,1.0485,9.4412;-3.3213,1.395,8.3767;-3.1898,2.4459,7.7331;-2.699,1.2295,9.2975;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725929422900</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">0.001515483775 0.000288823908 0.028579316342 0.008510080826</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">-0.015399116 -0.000111839 0.000147787 0.000158418 0.000274424 0.000413095 0.000682306 0.000918175 0.001077069 0.001308484 0.002061899 0.002630708 0.003304049 0.004080414 0.004866555 0.005403571 0.005839550 0.006398910 0.007317932 0.007680893 0.008938852 0.010333033 0.011941377 0.012503036 0.016187044 0.019829093 0.023413215 0.026182031 0.027301143 0.031430383 0.032596791 0.032936087 0.035537981 0.037164634 0.040817911 0.045925483 0.046324171 0.047274904 0.048738587 0.050573709 0.051145546 0.051418785 0.051896318 0.051980459 0.052888148 0.055723326 0.056602335 0.058800527 0.059990534 0.061139975 0.066050282 0.068178559 0.073072031 0.076066610 0.077301014 0.077773775 0.078207012 0.080997892 0.084000813 0.086659689 0.090383623 0.101111955 0.103747372 0.103999569 0.107664926 0.112709675 0.113854371 0.114102921 0.115966803 0.119858429 0.130535894 0.133812068 0.139020089 0.146095027 0.148409584 0.154887138 0.159816562 0.165790898 0.171444587 0.174278799 0.178073973 0.181525731 0.192933707 0.204390124 0.208934847 0.213621407 0.218067360 0.231037969 0.246182482 0.259023888 0.310072867 0.324225752 0.350817670 0.357703406 0.409253404 0.450167074 0.499319005 0.548331812 0.562513072 0.595495321 0.637602216 0.638551954 0.678761553 0.735082861 0.744376735 0.744902156 0.753869366 0.764985974 0.776239357 0.781468122 0.782504771 0.782901109 0.792817355 0.794658248 0.817042404 0.820892018 0.822460959 0.825831440 0.845022537 0.846126945 0.855491611 0.865316891 0.884048066 0.891087962 0.897924946 0.915590589 0.916868490 0.922338383 0.925036524 0.985620175 1.377269897 1.454702913</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="-2.09015189" y3="1.45081842" z3="2.24302655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.83348622" y3="2.18475844" z3="1.45718013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.104296" y3="1.6890713" z3="2.60635225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.13358415" y3="0.4507709" z3="1.77269752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.07098711" y3="1.47370122" z3="3.38173411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.07411403" y3="2.47528321" z3="3.85234582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05722609" y3="1.3316092" z3="2.95932518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31246354" y3="0.4182185" z3="4.46601419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.4832185" y3="0.46615041" z3="5.1948841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.26687785" y3="-0.59171577" z3="4.01209858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63890715" y3="0.57255564" z3="5.21626899">
                           <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="a13" x3="-2.70859048" y3="1.58495187" z3="5.66155053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80839541" y3="-0.45906451" z3="6.33344135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.96058846" y3="-1.26171394" z3="8.57687596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78469676" y3="-1.98401965" z3="8.43294345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.09091469" y3="-0.8388287" z3="9.59780331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61515809" y3="-2.00844806" z3="8.56238657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59234672" y3="-2.74190958" z3="9.39396264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.19516846" y3="-1.28449365" z3="8.77754016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28289828" y3="-2.71742579" z3="7.24475715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70183257" y3="-3.21839085" z3="7.35092847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16637229" y3="-1.95327807" z3="6.45486343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.32401549" y3="-3.73741832" z3="6.77001326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.96278117" y3="-4.18848413" z3="5.82569937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.26007456" y3="-3.20366655" z3="6.52438272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61073751" y3="-4.85143709" z3="7.77551828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.08923439" y3="-4.45482271" z3="8.68837792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.29647031" y3="-5.60557968" z3="7.34867973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68319978" y3="-5.37285727" z3="8.08350913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59511663" y3="-1.41260435" z3="6.15991381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.0990019" y3="-0.18726137" z3="7.53417036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26573854" y3="0.52337343" z3="7.45773806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.96535403" y3="0.32258555" z3="7.41847741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49417883" y3="0.55452621" z3="8.36334508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.81517614" y3="-0.77171418" z3="7.37341292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63293072" y3="0.60212171" z3="6.58320823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62306622" y3="1.04463307" z3="7.33251534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.13020942" y3="0.77033461" z3="6.38638202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76613944" y3="2.13859524" z3="7.29974945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69301245" y3="0.70670435" z3="8.49121616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57306773" y3="-0.38609875" z3="8.57831696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15635716" y3="1.05308015" z3="9.4399079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32361014" y3="1.39250272" z3="8.38946738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18612822" y3="2.44611994" z3="7.75172835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70538006" y3="1.21992285" z3="9.31177569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0902,1.4508,2.243;-1.8335,2.1848,1.4572;-3.1043,1.6891,2.6064;-2.1336,.4508,1.7727;-1.071,1.4737,3.3817;-1.0741,2.4753,3.8523;-.0572,1.3316,2.9593;-1.3125,.4182,4.466;-.4832,.4662,5.1949;-1.2669,-.5917,4.0121;-2.6389,.5726,5.2163;-3.4847,.4293,4.5214;-2.7086,1.585,5.6616;-2.8084,-.4591,6.3334;-1.9606,-1.2617,8.5769;-2.7847,-1.984,8.4329;-2.0909,-.8388,9.5978;-.6152,-2.0084,8.5624;-.5923,-2.7419,9.394;.1952,-1.2845,8.7775;-.2829,-2.7174,7.2448;.7018,-3.2184,7.3509;-.1664,-1.9533,6.4549;-1.324,-3.7374,6.77;-.9628,-4.1885,5.8257;-2.2601,-3.2037,6.5244;-1.6107,-4.8514,7.7755;-2.0892,-4.4548,8.6884;-2.2965,-5.6056,7.3487;-.6832,-5.3729,8.0835;-3.5951,-1.4126,6.1599;-2.099,-.1873,7.5342;-1.2657,.5234,7.4577;-6.9654,.3226,7.4185;-7.4942,.5545,8.3633;-6.8152,-.7717,7.3734;-7.6329,.6021,6.5832;-5.6231,1.0446,7.3325;-5.1302,.7703,6.3864;-5.7661,2.1386,7.2997;-4.693,.7067,8.4912;-4.5731,-.3861,8.5783;-5.1564,1.0531,9.4399;-3.3236,1.3925,8.3895;-3.1861,2.4461,7.7517;-2.7054,1.2199,9.3118;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725930559390</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">0.001865480813 0.000263802838 0.024094614250 0.008513999611</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">-0.015588344 -0.000554207 0.000028706 0.000155167 0.000304704 0.000368591 0.000747049 0.000913271 0.001038621 0.001306244 0.001962860 0.002636132 0.003178011 0.004024713 0.004867171 0.005367366 0.005898904 0.006574997 0.007265523 0.007684031 0.008947685 0.010336695 0.011944549 0.012505654 0.016186501 0.019829561 0.023401291 0.026182106 0.027298332 0.031427433 0.032595977 0.032933148 0.035537781 0.037110280 0.040817798 0.045921508 0.046319284 0.046782036 0.048727719 0.050578586 0.051157516 0.051418915 0.051867160 0.051980486 0.052885798 0.055723030 0.056604984 0.058796824 0.059991483 0.061134151 0.065999803 0.068178146 0.073072893 0.076066922 0.077301229 0.077773603 0.078199002 0.080997373 0.083967255 0.086637052 0.090380198 0.101109491 0.103747227 0.103967023 0.107664049 0.112709060 0.113864236 0.114102845 0.115967332 0.119970089 0.130538222 0.133811964 0.139019537 0.146111316 0.148412869 0.154836278 0.159811779 0.165791548 0.171444981 0.174278058 0.178074024 0.181525701 0.192939983 0.204335548 0.208936528 0.213598741 0.218061161 0.231017783 0.246183274 0.258905195 0.310073379 0.324228614 0.350814396 0.357610661 0.409254148 0.450166091 0.499317772 0.548533651 0.562517673 0.595497750 0.637608308 0.639033286 0.678764936 0.735085525 0.744386794 0.744935761 0.753870208 0.764985984 0.776239458 0.781473268 0.782539880 0.782899048 0.792827108 0.794658574 0.817042438 0.820891136 0.822328859 0.825829360 0.845127327 0.846257505 0.855496123 0.865315963 0.883981308 0.891087297 0.897922312 0.915590652 0.916868421 0.922319007 0.924993619 0.985620018 1.377270625 1.454703025</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="-2.08597404" y3="1.43428312" z3="2.23487369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.82672627" y3="2.16099327" z3="1.44321184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.09960355" y3="1.67832055" z3="2.59553588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.13192344" y3="0.43074147" z3="1.77266354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06738113" y3="1.46330379" z3="3.37373913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.06785055" y3="2.4684063" z3="3.83653725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05399827" y3="1.31527601" z3="2.95253827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31166736" y3="0.41651225" z3="4.46577095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48051882" y3="0.46502366" z3="5.19241528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.27203367" y3="-0.59649797" z3="4.01823235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63562208" y3="0.58136196" z3="5.21840353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48378527" y3="0.44511705" z3="4.5249485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.69709742" y3="1.5937444" z3="5.66487692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8101029" y3="-0.45103079" z3="6.33405672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.96898489" y3="-1.26081835" z3="8.57684781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.79165951" y3="-1.98320386" z3="8.4249791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.10636587" y3="-0.84162567" z3="9.59846368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62321821" y3="-2.00675693" z3="8.56851317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60620681" y3="-2.74389658" z3="9.39698455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.18550416" y3="-1.28355576" z3="8.79264135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28168308" y3="-2.70976688" z3="7.24997642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.7021574" y3="-3.21142171" z3="7.36088908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15930983" y3="-1.94199809" z3="6.46443663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.31959225" y3="-3.72747337" z3="6.76295553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.95172642" y3="-4.1737388" z3="5.81891291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.25420326" y3="-3.19297897" z3="6.51367348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61325333" y3="-4.84662164" z3="7.76081353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09896827" y3="-4.45492059" z3="8.67182777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.29515318" y3="-5.59908863" z3="7.32505785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68786507" y3="-5.36889619" z3="8.07329591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59813245" y3="-1.40292627" z3="6.15726135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10199762" y3="-0.1831666" z3="7.53662289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26635772" y3="0.52498251" z3="7.46264018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.96072512" y3="0.31522577" z3="7.42522641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48447353" y3="0.53043159" z3="8.37719177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.80346035" y3="-0.77684413" z3="7.36595082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63533135" y3="0.60496383" z3="6.59650303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62552418" y3="1.04769484" z3="7.34191849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.13279772" y3="0.784567" z3="6.39309498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77804951" y3="2.14135747" z3="7.31869113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69181879" y3="0.70543954" z3="8.49751055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.56940199" y3="-0.3899631" z3="8.5767341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1539014" y3="1.04445873" z3="9.45211593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32377881" y3="1.39427818" z3="8.39446484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18919639" y3="2.44902959" z3="7.75799282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70420868" y3="1.22213422" z3="9.31589633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.086,1.4343,2.2349;-1.8267,2.161,1.4432;-3.0996,1.6783,2.5955;-2.1319,.4307,1.7727;-1.0674,1.4633,3.3737;-1.0679,2.4684,3.8365;-.054,1.3153,2.9525;-1.3117,.4165,4.4658;-.4805,.465,5.1924;-1.272,-.5965,4.0182;-2.6356,.5814,5.2184;-3.4838,.4451,4.5249;-2.6971,1.5937,5.6649;-2.8101,-.451,6.3341;-1.969,-1.2608,8.5768;-2.7917,-1.9832,8.425;-2.1064,-.8416,9.5985;-.6232,-2.0068,8.5685;-.6062,-2.7439,9.397;.1855,-1.2836,8.7926;-.2817,-2.7098,7.25;.7022,-3.2114,7.3609;-.1593,-1.942,6.4644;-1.3196,-3.7275,6.763;-.9517,-4.1737,5.8189;-2.2542,-3.193,6.5137;-1.6133,-4.8466,7.7608;-2.099,-4.4549,8.6718;-2.2952,-5.5991,7.3251;-.6879,-5.3689,8.0733;-3.5981,-1.4029,6.1573;-2.102,-.1832,7.5366;-1.2664,.525,7.4626;-6.9607,.3152,7.4252;-7.4845,.5304,8.3772;-6.8035,-.7768,7.366;-7.6353,.605,6.5965;-5.6255,1.0477,7.3419;-5.1328,.7846,6.3931;-5.778,2.1414,7.3187;-4.6918,.7054,8.4975;-4.5694,-.39,8.5767;-5.1539,1.0445,9.4521;-3.3238,1.3943,8.3945;-3.1892,2.449,7.758;-2.7042,1.2221,9.3159;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725929703662</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">0.001862122057 0.000320682918 0.030322980201 0.008519961281</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">-0.015588155 -0.000135583 0.000032117 0.000155842 0.000308330 0.000376810 0.000825707 0.000915257 0.001041721 0.001326456 0.001965212 0.002704477 0.003178668 0.004024500 0.004875621 0.005367600 0.005933297 0.006600297 0.007278922 0.007688959 0.008955447 0.010339588 0.011948108 0.012515153 0.016186516 0.019834240 0.023402496 0.026182547 0.027303321 0.031427613 0.032595884 0.032933225 0.035538691 0.037135215 0.040819366 0.045926076 0.046319850 0.046795936 0.048728394 0.050582080 0.051165528 0.051419237 0.051877187 0.052000356 0.052886057 0.055724503 0.056608974 0.058801177 0.059994341 0.061142710 0.066018045 0.068178167 0.073073288 0.076067061 0.077301138 0.077773626 0.078198832 0.080997130 0.083966358 0.086638917 0.090380008 0.101109507 0.103747292 0.103968124 0.107664259 0.112709046 0.113901768 0.114104413 0.115969010 0.120106884 0.130539120 0.133812019 0.139019765 0.146113617 0.148412924 0.154838032 0.159811919 0.165791652 0.171445461 0.174278112 0.178074180 0.181526870 0.193023009 0.204357768 0.208936802 0.213602542 0.218068110 0.231046542 0.246231711 0.259098482 0.310076053 0.324229968 0.350814144 0.357610452 0.409255967 0.450166194 0.499318057 0.548544286 0.562521084 0.595498740 0.637609170 0.639506633 0.678769612 0.735086307 0.744395914 0.744951017 0.753870207 0.764985990 0.776239936 0.781476456 0.782572288 0.782899253 0.792898124 0.794658885 0.817043312 0.820891076 0.822450469 0.825833183 0.845284159 0.846525151 0.855500732 0.865315949 0.883985097 0.891087293 0.897922434 0.915590923 0.916869030 0.922328690 0.925054547 0.985620149 1.377270664 1.454702993</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="-2.07985836" y3="1.42134735" z3="2.23282328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.81677552" y3="2.14528294" z3="1.4400643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.09376836" y3="1.66911915" z3="2.5905136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.12745157" y3="0.41674159" z3="1.77307967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06370346" y3="1.45038387" z3="3.37385838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.06195091" y3="2.45678027" z3="3.83382527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.04973471" y3="1.29772522" z3="2.95552446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31385449" y3="0.40756334" z3="4.46807313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48353303" y3="0.45450438" z3="5.19569128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.27759402" y3="-0.60675149" z3="4.02336298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63811441" y3="0.57954475" z3="5.21847949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48594576" y3="0.44514645" z3="4.52441014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.69609996" y3="1.59295842" z3="5.66294276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81726396" y3="-0.44998543" z3="6.3359029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.97722976" y3="-1.26122158" z3="8.57803732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.79851533" y3="-1.98440786" z3="8.42217449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.11879916" y3="-0.84350492" z3="9.59977939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.63018915" y3="-2.00496368" z3="8.573415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.61686181" y3="-2.74669161" z3="9.39788507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.17613323" y3="-1.28179302" z3="8.80634063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.27956684" y3="-2.69984968" z3="7.25285321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70365128" y3="-3.20198084" z3="7.36729948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15196518" y3="-1.92722824" z3="6.47291616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.31374462" y3="-3.7148198" z3="6.75220476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.93970047" y3="-4.15408126" z3="5.80719912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.24767104" y3="-3.17982931" z3="6.50139542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.6128642" y3="-4.84125946" z3="7.74027963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.10492698" y3="-4.45614127" z3="8.65083282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.29138164" y3="-5.59118565" z3="7.29473487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68907292" y3="-5.36503718" z3="8.05507699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60874584" y3="-1.39939386" z3="6.16053663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10792714" y3="-0.18300621" z3="7.5381373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26950836" y3="0.52171533" z3="7.46252219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.957348" y3="0.30716468" z3="7.43162073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48632035" y3="0.51528731" z3="8.38120189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.78824891" y3="-0.78259156" z3="7.36915187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63309851" y3="0.58864604" z3="6.60392422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62711608" y3="1.05293706" z3="7.35218152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.13066751" y3="0.79633916" z3="6.40349333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78826037" y3="2.14471191" z3="7.3303677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69102224" y3="0.71609806" z3="8.50616588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57146134" y3="-0.37690843" z3="8.59363462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1491884" y3="1.06325807" z3="9.45736558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.3213723" y3="1.39957112" z3="8.39558577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18631465" y3="2.45211843" z3="7.7556337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.69901571" y3="1.22814368" z3="9.31538932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0799,1.4213,2.2328;-1.8168,2.1453,1.4401;-3.0938,1.6691,2.5905;-2.1275,.4167,1.7731;-1.0637,1.4504,3.3739;-1.062,2.4568,3.8338;-.0497,1.2977,2.9555;-1.3139,.4076,4.4681;-.4835,.4545,5.1957;-1.2776,-.6068,4.0234;-2.6381,.5795,5.2185;-3.4859,.4451,4.5244;-2.6961,1.593,5.6629;-2.8173,-.45,6.3359;-1.9772,-1.2612,8.578;-2.7985,-1.9844,8.4222;-2.1188,-.8435,9.5998;-.6302,-2.005,8.5734;-.6169,-2.7467,9.3979;.1761,-1.2818,8.8063;-.2796,-2.6998,7.2529;.7037,-3.202,7.3673;-.152,-1.9272,6.4729;-1.3137,-3.7148,6.7522;-.9397,-4.1541,5.8072;-2.2477,-3.1798,6.5014;-1.6129,-4.8413,7.7403;-2.1049,-4.4561,8.6508;-2.2914,-5.5912,7.2947;-.6891,-5.365,8.0551;-3.6087,-1.3994,6.1605;-2.1079,-.183,7.5381;-1.2695,.5217,7.4625;-6.9573,.3072,7.4316;-7.4863,.5153,8.3812;-6.7882,-.7826,7.3692;-7.6331,.5886,6.6039;-5.6271,1.0529,7.3522;-5.1307,.7963,6.4035;-5.7883,2.1447,7.3304;-4.691,.7161,8.5062;-4.5715,-.3769,8.5936;-5.1492,1.0633,9.4574;-3.3214,1.3996,8.3956;-3.1863,2.4521,7.7556;-2.699,1.2281,9.3154;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725928814288</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">0.001540468112 0.000255821134 0.030829469576 0.008442478057</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">-0.015587933 -0.000093198 0.000032581 0.000155947 0.000336921 0.000395768 0.000819088 0.000913476 0.001040481 0.001333021 0.001972477 0.002770885 0.003181112 0.004025656 0.004883207 0.005367689 0.005967625 0.006637114 0.007287387 0.007692426 0.008959013 0.010340767 0.011956291 0.012523348 0.016186583 0.019839663 0.023402468 0.026182472 0.027303978 0.031427619 0.032596078 0.032933215 0.035538737 0.037136527 0.040819620 0.045927990 0.046320744 0.046807372 0.048729663 0.050586526 0.051173899 0.051419888 0.051884522 0.052020321 0.052886387 0.055731395 0.056610354 0.058805010 0.059994431 0.061144920 0.066053246 0.068178871 0.073073527 0.076067231 0.077301032 0.077773722 0.078198236 0.080997131 0.083970333 0.086642888 0.090380160 0.101109494 0.103747589 0.103969789 0.107664351 0.112709060 0.113924169 0.114104716 0.115969676 0.120183352 0.130540025 0.133812274 0.139020023 0.146147328 0.148421251 0.154839611 0.159812771 0.165793290 0.171445667 0.174278013 0.178074258 0.181527260 0.193054601 0.204362878 0.208936742 0.213611601 0.218082360 0.231047860 0.246245579 0.259242492 0.310077468 0.324230036 0.350814132 0.357611473 0.409257418 0.450166329 0.499318106 0.548589156 0.562523350 0.595499356 0.637609718 0.639830296 0.678775880 0.735087405 0.744396121 0.744956698 0.753870187 0.764986168 0.776241417 0.781497350 0.782670080 0.782899312 0.792984688 0.794659575 0.817044023 0.820891134 0.822544729 0.825835405 0.845311405 0.846599525 0.855500869 0.865317306 0.883983536 0.891088831 0.897925818 0.915592554 0.916868959 0.922334542 0.925087052 0.985620506 1.377288207 1.454704497</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="-2.08431741" y3="1.43884226" z3="2.23772971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.82391372" y3="2.16793691" z3="1.44879369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.09789139" y3="1.68276104" z3="2.59876735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.13112001" y3="0.43694321" z3="1.77212001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06626255" y3="1.46295964" z3="3.37716744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.06584815" y3="2.46653053" z3="3.84316129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05271901" y3="1.31498121" z3="2.95630793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31261076" y3="0.41327839" z3="4.46572041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48275526" y3="0.45980603" z3="5.19391492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.27221684" y3="-0.59853256" z3="4.01576087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63785603" y3="0.57663554" z3="5.21618628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48476285" y3="0.43802646" z3="4.52178466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70153336" y3="1.58949334" z3="5.66116266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81230121" y3="-0.45385007" z3="6.33352926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.96875021" y3="-1.26045296" z3="8.57663542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.79158267" y3="-1.98305476" z3="8.42687503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.10472716" y3="-0.83982853" z3="9.59780237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62283291" y3="-2.0061613" z3="8.56750381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60496007" y3="-2.7429684" z3="9.39621149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.18584326" y3="-1.28272388" z3="8.79071716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28198785" y3="-2.7095837" z3="7.24907198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70177547" y3="-3.21143732" z3="7.35969368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.1597459" y3="-1.9420947" z3="6.46331631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.32020492" y3="-3.72714076" z3="6.76270987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.95281212" y3="-4.1736872" z3="5.81863922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.25487527" y3="-3.19258394" z3="6.51380979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61375194" y3="-4.84594773" z3="7.76089967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09907715" y3="-4.45378529" z3="8.6719549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.29601694" y3="-5.59829984" z3="7.32556434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68839045" y3="-5.36844265" z3="8.07317445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60145159" y3="-1.40527806" z3="6.15921616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10305389" y3="-0.18425662" z3="7.53513774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26704156" y3="0.52321153" z3="7.45901015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.96045342" y3="0.31233112" z3="7.42622872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48702051" y3="0.52951537" z3="8.37554667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.79997909" y3="-0.77932042" z3="7.36996129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63438805" y3="0.59529564" z3="6.59664052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62577479" y3="1.0478483" z3="7.34259695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.13206312" y3="0.78434591" z3="6.39434548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77977173" y3="2.1406285" z3="7.3171558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69121089" y3="0.70949063" z3="8.4978442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57027726" y3="-0.38418868" z3="8.582645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15155733" y3="1.05383239" z3="9.44970898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32236485" y3="1.39567747" z3="8.39103033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18751017" y3="2.44888783" z3="7.75201877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70184517" y3="1.22481633" z3="9.31211552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0843,1.4388,2.2377;-1.8239,2.1679,1.4488;-3.0979,1.6828,2.5988;-2.1311,.4369,1.7721;-1.0663,1.463,3.3772;-1.0658,2.4665,3.8432;-.0527,1.315,2.9563;-1.3126,.4133,4.4657;-.4828,.4598,5.1939;-1.2722,-.5985,4.0158;-2.6379,.5766,5.2162;-3.4848,.438,4.5218;-2.7015,1.5895,5.6612;-2.8123,-.4539,6.3335;-1.9688,-1.2605,8.5766;-2.7916,-1.9831,8.4269;-2.1047,-.8398,9.5978;-.6228,-2.0062,8.5675;-.605,-2.743,9.3962;.1858,-1.2827,8.7907;-.282,-2.7096,7.2491;.7018,-3.2114,7.3597;-.1597,-1.9421,6.4633;-1.3202,-3.7271,6.7627;-.9528,-4.1737,5.8186;-2.2549,-3.1926,6.5138;-1.6138,-4.8459,7.7609;-2.0991,-4.4538,8.672;-2.296,-5.5983,7.3256;-.6884,-5.3684,8.0732;-3.6015,-1.4053,6.1592;-2.1031,-.1843,7.5351;-1.267,.5232,7.459;-6.9605,.3123,7.4262;-7.487,.5295,8.3755;-6.8,-.7793,7.37;-7.6344,.5953,6.5966;-5.6258,1.0478,7.3426;-5.1321,.7843,6.3943;-5.7798,2.1406,7.3172;-4.6912,.7095,8.4978;-4.5703,-.3842,8.5826;-5.1516,1.0538,9.4497;-3.3224,1.3957,8.391;-3.1875,2.4489,7.752;-2.7018,1.2248,9.3121;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725935486026</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">0.000427218826 0.000065828364 0.027582821511 0.008498219636</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">-0.015589957 -0.000183989 0.000063039 0.000127197 0.000252470 0.000340165 0.000596452 0.000911958 0.001032967 0.001295907 0.001982288 0.002862554 0.003188980 0.004023051 0.004887530 0.005368056 0.005990513 0.006686122 0.007297159 0.007700130 0.008971473 0.010343673 0.011975197 0.012537405 0.016186932 0.019846165 0.023403915 0.026182867 0.027306730 0.031427413 0.032596724 0.032933335 0.035538988 0.037145034 0.040820938 0.045931763 0.046323274 0.046821984 0.048730730 0.050592037 0.051186271 0.051420707 0.051898279 0.052061739 0.052887683 0.055737352 0.056615139 0.058811393 0.059992841 0.061148239 0.066106641 0.068179967 0.073073328 0.076067136 0.077301932 0.077773840 0.078198070 0.080997659 0.083973891 0.086650400 0.090380340 0.101109512 0.103747614 0.103973315 0.107664508 0.112709258 0.113960049 0.114106489 0.115971851 0.120328855 0.130541646 0.133812741 0.139020517 0.146188375 0.148431489 0.154839497 0.159814463 0.165794372 0.171447784 0.174278485 0.178074310 0.181528927 0.193121390 0.204374886 0.208943424 0.213617520 0.218096017 0.231066347 0.246284436 0.259463690 0.310083142 0.324231629 0.350814667 0.357619136 0.409259290 0.450166680 0.499318574 0.548648003 0.562526508 0.595500058 0.637610158 0.640315965 0.678785866 0.735088326 0.744396157 0.744957654 0.753870390 0.764986306 0.776243426 0.781511992 0.782769876 0.782899892 0.793094316 0.794660051 0.817044561 0.820891793 0.822626471 0.825838009 0.845345697 0.846711218 0.855502068 0.865318882 0.883987683 0.891091007 0.897931267 0.915595430 0.916870188 0.922347303 0.925128483 0.985621372 1.377308905 1.454706383</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="-2.07882327" y3="1.45596111" z3="2.24582854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.81040638" y3="2.1906648" z3="1.46466455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.0888475" y3="1.70847618" z3="2.61135513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.13865199" y3="0.45973252" z3="1.7691333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.05918393" y3="1.45523371" z3="3.38420343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.04639509" y3="2.45376051" z3="3.86122407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.0475864" y3="1.29960823" z3="2.96101182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31732717" y3="0.39732037" z3="4.46199463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48990475" y3="0.43222321" z3="5.19370204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.28186355" y3="-0.61114155" z3="4.00377299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64452494" y3="0.56349471" z3="5.20882059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.49016215" y3="0.42111907" z3="4.51345687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70941324" y3="1.57864475" z3="5.64882154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.82022749" y3="-0.46027739" z3="6.3320695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.97081394" y3="-1.2568502" z3="8.57649919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.79355073" y3="-1.98045822" z3="8.43127111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.10526939" y3="-0.83180792" z3="9.59602923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62447179" y3="-2.0017871" z3="8.5680786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60598828" y3="-2.73784216" z3="9.39742236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.18374259" y3="-1.27762694" z3="8.7904839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28331002" y3="-2.70581195" z3="7.25006454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70027899" y3="-3.20784543" z3="7.36115678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16061335" y3="-1.93858579" z3="6.46416618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.32153756" y3="-3.72312053" z3="6.76347436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.95494269" y3="-4.1683264" z3="5.81844948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.25692878" y3="-3.18905091" z3="6.51619855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61352437" y3="-4.84312615" z3="7.76068782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09643775" y3="-4.45181611" z3="8.67351371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.29752401" y3="-5.5941722" z3="7.32571838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68772654" y3="-5.36683984" z3="8.06999774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.61300439" y3="-1.41007843" z3="6.16557472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10677479" y3="-0.18570196" z3="7.53006032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26925002" y3="0.51923488" z3="7.44730155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.95535513" y3="0.30145493" z3="7.43007001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.4796393" y3="0.510534" z3="8.38342173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.7850392" y3="-0.78900828" z3="7.36954537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63543191" y3="0.58272472" z3="6.60374727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62794849" y3="1.04835438" z3="7.3435887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.13449573" y3="0.79042625" z3="6.39387695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79221933" y3="2.14001522" z3="7.32005722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68836709" y3="0.71629765" z3="8.49708419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.56650708" y3="-0.37759552" z3="8.58555257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1452816" y3="1.06399592" z3="9.45019689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.320084" y3="1.40212383" z3="8.38068342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18718314" y3="2.45081204" z3="7.73379057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.69545214" y3="1.23711422" z3="9.30006585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0788,1.456,2.2458;-1.8104,2.1907,1.4647;-3.0888,1.7085,2.6114;-2.1387,.4597,1.7691;-1.0592,1.4552,3.3842;-1.0464,2.4538,3.8612;-.0476,1.2996,2.961;-1.3173,.3973,4.462;-.4899,.4322,5.1937;-1.2819,-.6111,4.0038;-2.6445,.5635,5.2088;-3.4902,.4211,4.5135;-2.7094,1.5786,5.6488;-2.8202,-.4603,6.3321;-1.9708,-1.2569,8.5765;-2.7936,-1.9805,8.4313;-2.1053,-.8318,9.596;-.6245,-2.0018,8.5681;-.606,-2.7378,9.3974;.1837,-1.2776,8.7905;-.2833,-2.7058,7.2501;.7003,-3.2078,7.3612;-.1606,-1.9386,6.4642;-1.3215,-3.7231,6.7635;-.9549,-4.1683,5.8184;-2.2569,-3.1891,6.5162;-1.6135,-4.8431,7.7607;-2.0964,-4.4518,8.6735;-2.2975,-5.5942,7.3257;-.6877,-5.3668,8.07;-3.613,-1.4101,6.1656;-2.1068,-.1857,7.5301;-1.2693,.5192,7.4473;-6.9554,.3015,7.4301;-7.4796,.5105,8.3834;-6.785,-.789,7.3695;-7.6354,.5827,6.6037;-5.6279,1.0484,7.3436;-5.1345,.7904,6.3939;-5.7922,2.14,7.3201;-4.6884,.7163,8.4971;-4.5665,-.3776,8.5856;-5.1453,1.064,9.4502;-3.3201,1.4021,8.3807;-3.1872,2.4508,7.7338;-2.6955,1.2371,9.3001;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725929785324</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">0.001091223713 0.000186296399 0.021239317361 0.007241953996</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">-0.015591164 0.000013169 0.000118952 0.000140546 0.000331850 0.000413804 0.000649436 0.000930428 0.001033185 0.001296605 0.001982462 0.002862083 0.003188530 0.004023594 0.004890791 0.005367834 0.005995641 0.006699772 0.007299754 0.007701594 0.008971996 0.010343688 0.011979418 0.012539206 0.016187076 0.019846249 0.023404934 0.026182914 0.027307463 0.031427440 0.032596756 0.032933414 0.035539285 0.037147481 0.040821119 0.045932234 0.046323545 0.046822935 0.048731210 0.050592153 0.051186443 0.051420774 0.051900862 0.052070162 0.052887922 0.055738492 0.056615430 0.058812932 0.059992867 0.061149212 0.066107753 0.068179890 0.073074647 0.076067041 0.077302009 0.077773791 0.078197997 0.080998566 0.083973874 0.086650143 0.090380432 0.101109501 0.103747692 0.103976928 0.107664542 0.112709187 0.113966629 0.114106706 0.115971929 0.120351287 0.130542135 0.133812811 0.139020584 0.146192971 0.148431494 0.154842996 0.159814722 0.165794282 0.171447828 0.174280203 0.178074333 0.181529468 0.193121974 0.204383503 0.208945019 0.213627364 0.218096575 0.231098631 0.246291728 0.259559732 0.310084082 0.324235315 0.350815143 0.357628038 0.409261088 0.450166699 0.499319188 0.548728435 0.562527470 0.595500078 0.637610225 0.640511471 0.678786597 0.735088596 0.744396649 0.744960915 0.753870594 0.764986306 0.776243445 0.781512077 0.782802110 0.782901034 0.793172065 0.794660603 0.817044612 0.820892222 0.822658834 0.825838091 0.845350103 0.846727833 0.855503503 0.865322497 0.883989335 0.891091511 0.897931276 0.915595486 0.916874108 0.922353137 0.925193616 0.985621421 1.377308996 1.454706894</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="-2.08535194" y3="1.45784886" z3="2.24111015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.82255026" y3="2.19063856" z3="1.45631982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.09604508" y3="1.7060603" z3="2.60713038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.14028123" y3="0.45953071" z3="1.76878548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06377885" y3="1.46762247" z3="3.37755227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.05616409" y3="2.46779844" z3="3.85065908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05238502" y3="1.31678957" z3="2.95263405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31294824" y3="0.41182906" z3="4.45963446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48287764" y3="0.45200726" z3="5.18797559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.27512417" y3="-0.59738944" z3="4.0036393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63781781" y3="0.57421175" z3="5.21107649">
                           <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="a13" x3="-2.70206126" y3="1.58715598" z3="5.65587183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81100758" y3="-0.45526687" z3="6.32948429">
                           <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="-2.09995934" y3="-0.83398991" z3="9.59451303">
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                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62126122" y3="-2.00463553" z3="8.56491514">
                           <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="0.1889458" y3="-1.28113345" z3="8.78239884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28495348" y3="-2.71528476" z3="7.24918713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69828707" y3="-3.21813682" z3="7.35983252">
                           <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="-1.32619455" y3="-3.73371404" z3="6.77098421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.96174254" y3="-4.18653045" z3="5.82875702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.26018418" y3="-3.19859766" z3="6.5208868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61995507" y3="-4.84609007" z3="7.77637626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.10246356" y3="-4.44766598" z3="8.68620354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="-0.69504597" y3="-5.36864809" z3="8.08972072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59968705" y3="-1.40711499" z3="6.15712972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10175356" y3="-0.18299072" z3="7.5309001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26528565" y3="0.52373062" z3="7.45250983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.95582622" y3="0.30068792" z3="7.42365575">
                           <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="-6.78878624" y3="-0.78997669" z3="7.35831713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63351123" y3="0.58601702" z3="6.59762745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62624201" y3="1.045525" z3="7.34239951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.13184727" y3="0.79167519" z3="6.39142609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78799647" y3="2.13734743" z3="7.32332545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68815326" y3="0.70769391" z3="8.49518659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.56654655" y3="-0.38579442" z3="8.58059396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14627144" y3="1.0523691" z3="9.44787103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.31983768" y3="1.39495463" z3="8.38397246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18821073" y3="2.44759395" z3="7.74270994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.69836853" y3="1.22807653" z3="9.30530236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0854,1.4578,2.2411;-1.8226,2.1906,1.4563;-3.096,1.7061,2.6071;-2.1403,.4595,1.7688;-1.0638,1.4676,3.3776;-1.0562,2.4678,3.8507;-.0524,1.3168,2.9526;-1.3129,.4118,4.4596;-.4829,.452,5.188;-1.2751,-.5974,4.0036;-2.6378,.5742,5.2111;-3.4851,.4348,4.5173;-2.7021,1.5872,5.6559;-2.811,-.4553,6.3295;-1.9662,-1.2574,8.5743;-2.79,-1.9795,8.4279;-2.1,-.834,9.5945;-.6213,-2.0046,8.5649;-.6021,-2.7374,9.3972;.1889,-1.2811,8.7824;-.285,-2.7153,7.2492;.6983,-3.2181,7.3598;-.1635,-1.9521,6.4591;-1.3262,-3.7337,6.771;-.9617,-4.1865,5.8288;-2.2602,-3.1986,6.5209;-1.62,-4.8461,7.7764;-2.1025,-4.4477,8.6862;-2.3048,-5.5996,7.347;-.695,-5.3686,8.0897;-3.5997,-1.4071,6.1571;-2.1018,-.183,7.5309;-1.2653,.5237,7.4525;-6.9558,.3007,7.4237;-7.481,.5074,8.3766;-6.7888,-.79,7.3583;-7.6335,.586,6.5976;-5.6262,1.0455,7.3424;-5.1318,.7917,6.3914;-5.788,2.1373,7.3233;-4.6882,.7077,8.4952;-4.5665,-.3858,8.5806;-5.1463,1.0524,9.4479;-3.3198,1.395,8.384;-3.1882,2.4476,7.7427;-2.6984,1.2281,9.3053;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725934835556</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">0.000538401634 0.000113166933 0.028070116571 0.008503489356</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">-0.015596308 -0.000067411 0.000125346 0.000185682 0.000325960 0.000410469 0.000701695 0.000943734 0.001034615 0.001297296 0.001984994 0.002858764 0.003188662 0.004024171 0.004894916 0.005368475 0.006003796 0.006709472 0.007303836 0.007713037 0.008972589 0.010343725 0.011982468 0.012543331 0.016187148 0.019846193 0.023406905 0.026182990 0.027309828 0.031427775 0.032596953 0.032933673 0.035540401 0.037168967 0.040821885 0.045932209 0.046323638 0.046827916 0.048731580 0.050592187 0.051186297 0.051420791 0.051901728 0.052073441 0.052888214 0.055739178 0.056615063 0.058813473 0.059993004 0.061149089 0.066108234 0.068179807 0.073075524 0.076067045 0.077302089 0.077773789 0.078204362 0.081000327 0.083974488 0.086650167 0.090380339 0.101109555 0.103747640 0.103976966 0.107664551 0.112709263 0.113967612 0.114106668 0.115971889 0.120365696 0.130542879 0.133812853 0.139020575 0.146194453 0.148431714 0.154842923 0.159814752 0.165794287 0.171448336 0.174280342 0.178074327 0.181529385 0.193146130 0.204385454 0.208945731 0.213626864 0.218100258 0.231098873 0.246293110 0.259555044 0.310085420 0.324235306 0.350815475 0.357639483 0.409261350 0.450166749 0.499319495 0.548734653 0.562527540 0.595500113 0.637610211 0.640556899 0.678786664 0.735089816 0.744399943 0.744975953 0.753870801 0.764986325 0.776243678 0.781513879 0.782810679 0.782901103 0.793172316 0.794660780 0.817044602 0.820892663 0.822664471 0.825838278 0.845354669 0.846750024 0.855503534 0.865322816 0.884014830 0.891091598 0.897931293 0.915595790 0.916874666 0.922354289 0.925212625 0.985621937 1.377310404 1.454707263</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="-2.08883828" y3="1.47288174" z3="2.24751153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.82993493" y3="2.21207922" z3="1.46735924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10083831" y3="1.71352874" z3="2.61505619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.13851179" y3="0.477133" z3="1.76889782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06745656" y3="1.48087105" z3="3.38432605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.06525781" y3="2.47827977" z3="3.86359354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05510821" y3="1.3377752" z3="2.9589884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31192127" y3="0.4174448" z3="4.46011728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48377146" y3="0.45916591" z3="5.19053886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.26656114" y3="-0.58921589" z3="3.99901331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63948468" y3="0.56830016" z3="5.2090311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48430512" y3="0.42176328" z3="4.51369532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80774314" y3="-0.46080715" z3="6.32871191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.95725487" y3="-1.25661414" z3="8.57395352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78331135" y3="-1.97788534" z3="8.43517695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.08386833" y3="-0.82940883" z3="9.5936263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61362847" y3="-2.00649532" z3="8.5585462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.5894039" y3="-2.73501756" z3="9.39447363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.19934697" y3="-1.28303943" z3="8.76619797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.2883315" y3="-2.72451942" z3="7.24385143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69580553" y3="-3.22680195" z3="7.34921774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17339032" y3="-1.96567986" z3="6.44846252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.33366098" y3="-3.7455674" z3="6.77991176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.97642185" y3="-4.20461437" z3="5.8377815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.26897786" y3="-3.21113401" z3="6.53308808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.62033745" y3="-4.85148799" z3="7.79463389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09593308" y3="-4.44716373" z3="8.7056962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.30852619" y3="-5.6075927" z3="7.37502781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.69319001" y3="-5.37240048" z3="8.10442859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59627393" y3="-1.41386718" z3="6.15985253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.09628614" y3="-0.18562416" z3="7.52774243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26244578" y3="0.52396354" z3="7.44796247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.95758522" y3="0.30596449" z3="7.41808826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48317379" y3="0.52348763" z3="8.36742092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.79475116" y3="-0.78485207" z3="7.36393127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63403166" y3="0.58706554" z3="6.58983106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62461116" y3="1.04371544" z3="7.33193187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.13267312" y3="0.78171853" z3="6.38344281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78133362" y3="2.13615588" z3="7.30803221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68767505" y3="0.70495204" z3="8.48535626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.5642084" y3="-0.38959593" z3="8.5652377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14796664" y3="1.04435449" z3="9.44000121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32040372" y3="1.39446103" z3="8.37843029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18706515" y3="2.44605818" z3="7.73646308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70018545" y3="1.2275749" z3="9.30030734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0888,1.4729,2.2475;-1.8299,2.2121,1.4674;-3.1008,1.7135,2.6151;-2.1385,.4771,1.7689;-1.0675,1.4809,3.3843;-1.0653,2.4783,3.8636;-.0551,1.3378,2.959;-1.3119,.4174,4.4601;-.4838,.4592,5.1905;-1.2666,-.5892,3.999;-2.6395,.5683,5.209;-3.4843,.4218,4.5137;-2.7125,1.5811,5.6529;-2.8077,-.4608,6.3287;-1.9573,-1.2566,8.574;-2.7833,-1.9779,8.4352;-2.0839,-.8294,9.5936;-.6136,-2.0065,8.5585;-.5894,-2.735,9.3945;.1993,-1.283,8.7662;-.2883,-2.7245,7.2439;.6958,-3.2268,7.3492;-.1734,-1.9657,6.4485;-1.3337,-3.7456,6.7799;-.9764,-4.2046,5.8378;-2.269,-3.2111,6.5331;-1.6203,-4.8515,7.7946;-2.0959,-4.4472,8.7057;-2.3085,-5.6076,7.375;-.6932,-5.3724,8.1044;-3.5963,-1.4139,6.1599;-2.0963,-.1856,7.5277;-1.2624,.524,7.448;-6.9576,.306,7.4181;-7.4832,.5235,8.3674;-6.7948,-.7849,7.3639;-7.634,.5871,6.5898;-5.6246,1.0437,7.3319;-5.1327,.7817,6.3834;-5.7813,2.1362,7.308;-4.6877,.705,8.4854;-4.5642,-.3896,8.5652;-5.148,1.0444,9.44;-3.3204,1.3945,8.3784;-3.1871,2.4461,7.7365;-2.7002,1.2276,9.3003;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725931002240</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">0.001223926929 0.000227230484 0.046504321036 0.008440304672</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">-0.015527161 -0.000175313 0.000050873 0.000131323 0.000233498 0.000391450 0.000672851 0.000934997 0.001053666 0.001290439 0.001984806 0.002865874 0.003185644 0.004021825 0.004898771 0.005376608 0.006007074 0.006715011 0.007311972 0.007750221 0.008973831 0.010344649 0.011975961 0.012548612 0.016187216 0.019846087 0.023410344 0.026183304 0.027314652 0.031429925 0.032597308 0.032934552 0.035541966 0.037214286 0.040823772 0.045927815 0.046321717 0.046668455 0.048731038 0.050593025 0.051187908 0.051420797 0.051896262 0.052060779 0.052888784 0.055740617 0.056615503 0.058815467 0.059991950 0.061148857 0.066118546 0.068180174 0.073074865 0.076066842 0.077302544 0.077774478 0.078237243 0.081001823 0.084003559 0.086660940 0.090383077 0.101109700 0.103747498 0.103975669 0.107664673 0.112708937 0.113970024 0.114106606 0.115971931 0.120377430 0.130543052 0.133812858 0.139021128 0.146183166 0.148433922 0.154845103 0.159814126 0.165794011 0.171446653 0.174280410 0.178074487 0.181528825 0.193208274 0.204402865 0.208945651 0.213632386 0.218102088 0.231101978 0.246294671 0.259546001 0.310086382 0.324235765 0.350815843 0.357669598 0.409261251 0.450165382 0.499320528 0.548726101 0.562527691 0.595500250 0.637609311 0.640750743 0.678787069 0.735089906 0.744410962 0.745017381 0.753870873 0.764986463 0.776243833 0.781522017 0.782850531 0.782901567 0.793172363 0.794661297 0.817044655 0.820892638 0.822731392 0.825838179 0.845353499 0.846750307 0.855503654 0.865323409 0.884058800 0.891091425 0.897930678 0.915597083 0.916876203 0.922362789 0.925240101 0.985619243 1.377310030 1.454707590</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="-2.09423435" y3="1.47789147" z3="2.2493784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.83485402" y3="2.21773138" z3="1.47015162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10412215" y3="1.72168701" z3="2.62066529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.14930808" y3="0.4835379" z3="1.76871291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06927492" y3="1.47947308" z3="3.38287301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.0617052" y3="2.47578538" z3="3.86416537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.0587707" y3="1.33334507" z3="2.954126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31456904" y3="0.41498333" z3="4.4572119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48454387" y3="0.45293144" z3="5.1857663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.27338284" y3="-0.59097978" z3="3.99429649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63999605" y3="0.56867028" z3="5.20946337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48686425" y3="0.42346819" z3="4.51627825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70999776" y3="1.58183841" z3="5.65309339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80748011" y3="-0.45959237" z3="6.33008682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.95370324" y3="-1.25437465" z3="8.57463901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78069275" y3="-1.97492837" z3="8.43871844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.07730112" y3="-0.82622181" z3="9.59413397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61099278" y3="-2.00555712" z3="8.55651712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.58475065" y3="-2.73226118" z3="9.39386852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.20319925" y3="-1.28249066" z3="8.7599135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.29076806" y3="-2.72691361" z3="7.24270808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69313827" y3="-3.22995413" z3="7.34603719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17775299" y3="-1.97020615" z3="6.44515757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.33850249" y3="-3.74802042" z3="6.78499629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.9839117" y3="-4.21118137" z3="5.84410262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.27340416" y3="-3.21300964" z3="6.53813493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.62473341" y3="-4.84951371" z3="7.80446266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09965049" y3="-4.44126066" z3="8.71381404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.313126" y3="-5.60720259" z3="7.38864516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.69766666" y3="-5.36927828" z3="8.1159382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59673039" y3="-1.4121452" z3="6.1629426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.09450641" y3="-0.18394585" z3="7.52808969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26082037" y3="0.52567431" z3="7.44681336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.94817373" y3="0.29591659" z3="7.40199346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47761893" y3="0.48130668" z3="8.35778572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.77190927" y3="-0.79221859" z3="7.31742695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62544553" y3="0.59089815" z3="6.57856839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62415678" y3="1.05271171" z3="7.33718828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.12572512" y3="0.81927332" z3="6.38264003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79347613" y3="2.14350781" z3="7.33473381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68578382" y3="0.70279133" z3="8.48629838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.56263941" y3="-0.39166209" z3="8.55754792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14396204" y3="1.03505683" z3="9.44341436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.31867668" y3="1.39317279" z3="8.38101358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18612728" y3="2.44595947" z3="7.74054049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.6984946" y3="1.22576253" z3="9.30283481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0942,1.4779,2.2494;-1.8349,2.2177,1.4702;-3.1041,1.7217,2.6207;-2.1493,.4835,1.7687;-1.0693,1.4795,3.3829;-1.0617,2.4758,3.8642;-.0588,1.3333,2.9541;-1.3146,.415,4.4572;-.4845,.4529,5.1858;-1.2734,-.591,3.9943;-2.64,.5687,5.2095;-3.4869,.4235,4.5163;-2.71,1.5818,5.6531;-2.8075,-.4596,6.3301;-1.9537,-1.2544,8.5746;-2.7807,-1.9749,8.4387;-2.0773,-.8262,9.5941;-.611,-2.0056,8.5565;-.5848,-2.7323,9.3939;.2032,-1.2825,8.7599;-.2908,-2.7269,7.2427;.6931,-3.23,7.346;-.1778,-1.9702,6.4452;-1.3385,-3.748,6.785;-.9839,-4.2112,5.8441;-2.2734,-3.213,6.5381;-1.6247,-4.8495,7.8045;-2.0997,-4.4413,8.7138;-2.3131,-5.6072,7.3886;-.6977,-5.3693,8.1159;-3.5967,-1.4121,6.1629;-2.0945,-.1839,7.5281;-1.2608,.5257,7.4468;-6.9482,.2959,7.402;-7.4776,.4813,8.3578;-6.7719,-.7922,7.3174;-7.6254,.5909,6.5786;-5.6242,1.0527,7.3372;-5.1257,.8193,6.3826;-5.7935,2.1435,7.3347;-4.6858,.7028,8.4863;-4.5626,-.3917,8.5575;-5.144,1.0351,9.4434;-3.3187,1.3932,8.381;-3.1861,2.446,7.7405;-2.6985,1.2258,9.3028;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725929907139</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">0.001001036848 0.000206199134 0.025423444651 0.008516267285</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">-0.015522978 -0.000184910 0.000079689 0.000117392 0.000207024 0.000327482 0.000526058 0.000944280 0.001018777 0.001261108 0.001941377 0.002616990 0.003133432 0.004032654 0.004904604 0.005348431 0.006000835 0.006508558 0.007309810 0.007752845 0.008973132 0.010342943 0.011975654 0.012543062 0.016187242 0.019836374 0.023409772 0.026182959 0.027312921 0.031428043 0.032596455 0.032934325 0.035541389 0.037176729 0.040822851 0.045927864 0.046321776 0.046673036 0.048731798 0.050596102 0.051188540 0.051420870 0.051897074 0.052057597 0.052888555 0.055738946 0.056609820 0.058813053 0.059991552 0.061143065 0.066122926 0.068180238 0.073073792 0.076066645 0.077292825 0.077774685 0.078280001 0.081003178 0.084039288 0.086673392 0.090386086 0.101110701 0.103747290 0.103982304 0.107665032 0.112708947 0.113968747 0.114106545 0.115971837 0.120381764 0.130540870 0.133812861 0.139020694 0.146150918 0.148434077 0.154800873 0.159807864 0.165793189 0.171446336 0.174280064 0.178074492 0.181528066 0.193249010 0.204413077 0.208942511 0.213631326 0.218094318 0.231106073 0.246297175 0.259571359 0.310086656 0.324234181 0.350816000 0.357697294 0.409261159 0.450163943 0.499319140 0.548735449 0.562527677 0.595499086 0.637606561 0.640742706 0.678787095 0.735087289 0.744407255 0.745008576 0.753870811 0.764986208 0.776243755 0.781512895 0.782848521 0.782901608 0.793133611 0.794657759 0.817044694 0.820892107 0.822677669 0.825836941 0.845353051 0.846750179 0.855503545 0.865323337 0.884064593 0.891091434 0.897929277 0.915594916 0.916875886 0.922365319 0.925249587 0.985619243 1.377309860 1.454707462</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="-2.09879385" y3="1.46280939" z3="2.24892888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.83651514" y3="2.19230793" z3="1.4608916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.1048109" y3="1.71924328" z3="2.62223337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.16490903" y3="0.46405533" z3="1.77878615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06845307" y3="1.46683433" z3="3.37755156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.05134072" y3="2.46714042" z3="3.85033059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.06114044" y3="1.30984466" z3="2.94511442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31587073" y3="0.41263055" z3="4.46157865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48163672" y3="0.4495081" z3="5.1854139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.28513577" y3="-0.596986" z3="4.00582822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63597361" y3="0.5808375" z3="5.22002738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.4874042" y3="0.445555" z3="4.53044224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.69367273" y3="1.5936412" z3="5.6661511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80718178" y3="-0.44910781" z3="6.3380816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.95420752" y3="-1.25197973" z3="8.58005764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78134813" y3="-1.97205907" z3="8.44287537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.07547413" y3="-0.82845043" z3="9.60158031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61143382" y3="-2.00285463" z3="8.55534591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.5827241" y3="-2.7325115" z3="9.39001207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.20310385" y3="-1.28042457" z3="8.75916924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.29424267" y3="-2.71952248" z3="7.2382472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69019208" y3="-3.22237016" z3="7.33734853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18356532" y3="-1.96008573" z3="6.44301416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.34249644" y3="-3.73947093" z3="6.77956992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.99080579" y3="-4.19820121" z3="5.83544091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.27852811" y3="-3.20403004" z3="6.53800386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.6244101" y3="-4.84553326" z3="7.79509207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09448052" y3="-4.44128852" z3="8.70890261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.31561019" y3="-5.60059886" z3="7.37898885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.69602004" y3="-5.3674916" z3="8.09938164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59520203" y3="-1.40151838" z3="6.16649729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.0972441" y3="-0.17586579" z3="7.53928094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.262139" y3="0.53235105" z3="7.45959471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.9401575" y3="0.28955077" z3="7.38888006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47604115" y3="0.46765316" z3="8.34035145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.75575407" y3="-0.79561078" z3="7.30148245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.61553896" y3="0.58439763" z3="6.56435831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.6206451" y3="1.05395379" z3="7.33642054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.11576949" y3="0.82849833" z3="6.3851197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79700348" y3="2.14401134" z3="7.34045124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.687804" y3="0.70057499" z3="8.48886759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.56658737" y3="-0.39448584" z3="8.55623623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15066606" y3="1.02907682" z3="9.44521729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.31877873" y3="1.38966852" z3="8.39251239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18409662" y3="2.44730842" z3="7.75917716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70565152" y3="1.21945105" z3="9.31905092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0988,1.4628,2.2489;-1.8365,2.1923,1.4609;-3.1048,1.7192,2.6222;-2.1649,.4641,1.7788;-1.0685,1.4668,3.3776;-1.0513,2.4671,3.8503;-.0611,1.3098,2.9451;-1.3159,.4126,4.4616;-.4816,.4495,5.1854;-1.2851,-.597,4.0058;-2.636,.5808,5.22;-3.4874,.4456,4.5304;-2.6937,1.5936,5.6662;-2.8072,-.4491,6.3381;-1.9542,-1.252,8.5801;-2.7813,-1.9721,8.4429;-2.0755,-.8285,9.6016;-.6114,-2.0029,8.5553;-.5827,-2.7325,9.39;.2031,-1.2804,8.7592;-.2942,-2.7195,7.2382;.6902,-3.2224,7.3373;-.1836,-1.9601,6.443;-1.3425,-3.7395,6.7796;-.9908,-4.1982,5.8354;-2.2785,-3.204,6.538;-1.6244,-4.8455,7.7951;-2.0945,-4.4413,8.7089;-2.3156,-5.6006,7.379;-.696,-5.3675,8.0994;-3.5952,-1.4015,6.1665;-2.0972,-.1759,7.5393;-1.2621,.5324,7.4596;-6.9402,.2896,7.3889;-7.476,.4677,8.3404;-6.7558,-.7956,7.3015;-7.6155,.5844,6.5644;-5.6206,1.054,7.3364;-5.1158,.8285,6.3851;-5.797,2.144,7.3405;-4.6878,.7006,8.4889;-4.5666,-.3945,8.5562;-5.1507,1.0291,9.4452;-3.3188,1.3897,8.3925;-3.1841,2.4473,7.7592;-2.7057,1.2195,9.3191;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725930212514</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">0.000958142300 0.000174457015 0.031052759423 0.008505789330</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">-0.015467232 -0.001140866 0.000168027 0.000186576 0.000316969 0.000421109 0.000572899 0.000946971 0.001025512 0.001284999 0.001979902 0.002748853 0.003193329 0.004040478 0.004906847 0.005410987 0.006062957 0.006553913 0.007315726 0.007805581 0.008974188 0.010343408 0.012000053 0.012548758 0.016187932 0.019837409 0.023410558 0.026182993 0.027316187 0.031428866 0.032596368 0.032935267 0.035541502 0.037195674 0.040824887 0.045939086 0.046323629 0.046761671 0.048734904 0.050606726 0.051197709 0.051422159 0.051900750 0.052060479 0.052889473 0.055747854 0.056610290 0.058811735 0.059991075 0.061141227 0.066107390 0.068178793 0.073073180 0.076067006 0.077281901 0.077774596 0.078414200 0.081006592 0.084088355 0.086701817 0.090389219 0.101111793 0.103747777 0.103986918 0.107665214 0.112709087 0.113961250 0.114106117 0.115971092 0.120675404 0.130558631 0.133812917 0.139023698 0.146309788 0.148443364 0.155014360 0.159818557 0.165798081 0.171449373 0.174282072 0.178076804 0.181526916 0.193284401 0.204461307 0.208948873 0.213609222 0.218089628 0.231127116 0.246373645 0.259662447 0.310102142 0.324235481 0.350815313 0.357753912 0.409261483 0.450163631 0.499320855 0.548779583 0.562528293 0.595499283 0.637606744 0.640787272 0.678787291 0.735091485 0.744416456 0.745044018 0.753872727 0.764986231 0.776244298 0.781524746 0.782901152 0.782965337 0.793159586 0.794660435 0.817044855 0.820892294 0.822687572 0.825837422 0.845378161 0.846939145 0.855503736 0.865323724 0.884351810 0.891091373 0.897930003 0.915595675 0.916877081 0.922384217 0.925310779 0.985624244 1.377311062 1.454720644</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="-2.09717685" y3="1.45171443" z3="2.24825509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.833626" y3="2.1822367" z3="1.46168565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.1041417" y3="1.70708078" z3="2.61948284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.16149956" y3="0.45351047" z3="1.77694192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06953092" y3="1.45515558" z3="3.37926372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.05248516" y3="2.45554165" z3="3.85158609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.06144122" y3="1.2968223" z3="2.94941738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.32062442" y3="0.40202016" z3="4.46332171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48759796" y3="0.43791357" z3="5.18849801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.29090487" y3="-0.60790844" z3="4.00850534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64143757" y3="0.57328636" z3="5.21948023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.49213768" y3="0.43724567" z3="4.52928693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.69844686" y3="1.5870835" z3="5.66315219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81507126" y3="-0.45354223" z3="6.33994205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.96269049" y3="-1.25559961" z3="8.58172587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78696441" y3="-1.97802407" z3="8.43901603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.09132407" y3="-0.83312359" z3="9.60295757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61729813" y3="-2.0020517" z3="8.56419559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.5934162" y3="-2.73631675" z3="9.39502888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.19353102" y3="-1.27832442" z3="8.77892819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28698206" y3="-2.71003178" z3="7.24534208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69720295" y3="-3.2122833" z3="7.35015371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16987787" y3="-1.94530552" z3="6.45602566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.32984661" y3="-3.72839918" z3="6.77031241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.96995813" y3="-4.17889611" z3="5.82513143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.2656018" y3="-3.19366618" z3="6.52623273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61754911" y3="-4.84308017" z3="7.77492931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.0944737" y3="-4.4465868" z3="8.68863391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.30508243" y3="-5.59555153" z3="7.34793609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.69076332" y3="-5.36638635" z3="8.08143106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60598374" y3="-1.40397042" z3="6.17114165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10306716" y3="-0.1801243" z3="7.53992383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.2653495" y3="0.52476379" z3="7.45770806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.9397363" y3="0.29641484" z3="7.39283071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47507746" y3="0.46369889" z3="8.34942392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.7520461" y3="-0.78932292" z3="7.29378144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.61702854" y3="0.59541183" z3="6.57138749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62157546" y3="1.06356627" z3="7.34278756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.11574704" y3="0.84449777" z3="6.38874859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79989249" y3="2.15274357" z3="7.35037932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68737536" y3="0.70882165" z3="8.49415378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.56923464" y3="-0.38663794" z3="8.56527958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14743721" y3="1.04223851" z3="9.45040797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.31634502" y3="1.39283081" z3="8.39176494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.17986412" y3="2.44776261" z3="7.75463018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.7009923" y3="1.22322782" z3="9.31673953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0972,1.4517,2.2483;-1.8336,2.1822,1.4617;-3.1041,1.7071,2.6195;-2.1615,.4535,1.7769;-1.0695,1.4552,3.3793;-1.0525,2.4555,3.8516;-.0614,1.2968,2.9494;-1.3206,.402,4.4633;-.4876,.4379,5.1885;-1.2909,-.6079,4.0085;-2.6414,.5733,5.2195;-3.4921,.4372,4.5293;-2.6984,1.5871,5.6632;-2.8151,-.4535,6.3399;-1.9627,-1.2556,8.5817;-2.787,-1.978,8.439;-2.0913,-.8331,9.603;-.6173,-2.0021,8.5642;-.5934,-2.7363,9.395;.1935,-1.2783,8.7789;-.287,-2.71,7.2453;.6972,-3.2123,7.3502;-.1699,-1.9453,6.456;-1.3298,-3.7284,6.7703;-.97,-4.1789,5.8251;-2.2656,-3.1937,6.5262;-1.6175,-4.8431,7.7749;-2.0945,-4.4466,8.6886;-2.3051,-5.5956,7.3479;-.6908,-5.3664,8.0814;-3.606,-1.404,6.1711;-2.1031,-.1801,7.5399;-1.2653,.5248,7.4577;-6.9397,.2964,7.3928;-7.4751,.4637,8.3494;-6.752,-.7893,7.2938;-7.617,.5954,6.5714;-5.6216,1.0636,7.3428;-5.1157,.8445,6.3887;-5.7999,2.1527,7.3504;-4.6874,.7088,8.4942;-4.5692,-.3866,8.5653;-5.1474,1.0422,9.4504;-3.3163,1.3928,8.3918;-3.1799,2.4478,7.7546;-2.701,1.2232,9.3167;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725930271366</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">0.002172458342 0.000328065976 0.027918799891 0.008490519049</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">-0.015466541 0.000008640 0.000160813 0.000181423 0.000317156 0.000420924 0.000592607 0.000969048 0.001025523 0.001285326 0.001979650 0.002748620 0.003193536 0.004041291 0.004906834 0.005411957 0.006061625 0.006583339 0.007315667 0.007817995 0.008975048 0.010343902 0.012004465 0.012548977 0.016187991 0.019837591 0.023411018 0.026183040 0.027317566 0.031429238 0.032596367 0.032936056 0.035541586 0.037209777 0.040825703 0.045940724 0.046323958 0.046775574 0.048735879 0.050608712 0.051199956 0.051422457 0.051901507 0.052061136 0.052890577 0.055750953 0.056611554 0.058812854 0.059991165 0.061143018 0.066107056 0.068179160 0.073074940 0.076067339 0.077282824 0.077774723 0.078488020 0.081009228 0.084088133 0.086702822 0.090389201 0.101111868 0.103748367 0.103991737 0.107665375 0.112709217 0.113961131 0.114106381 0.115971334 0.120777636 0.130564951 0.133812904 0.139025621 0.146439317 0.148456895 0.155093702 0.159823611 0.165800311 0.171453156 0.174283892 0.178078099 0.181527622 0.193319134 0.204508236 0.208950059 0.213610650 0.218104645 0.231136498 0.246424483 0.259792918 0.310112365 0.324235664 0.350819837 0.357851809 0.409261632 0.450163630 0.499321505 0.548890939 0.562528699 0.595500178 0.637607919 0.640860280 0.678787316 0.735098300 0.744430527 0.745122279 0.753874320 0.764986283 0.776245565 0.781542225 0.782901963 0.783173208 0.793159238 0.794660706 0.817044920 0.820892335 0.822698806 0.825837813 0.845403777 0.847151716 0.855504534 0.865324494 0.885005082 0.891091409 0.897930326 0.915597200 0.916877998 0.922386100 0.925313413 0.985625572 1.377316798 1.454733826</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="-2.09348204" y3="1.44260777" z3="2.24240232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.83007841" y3="2.17335032" z3="1.45590171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10329208" y3="1.69355419" z3="2.60904795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.1509758" y3="0.44343127" z3="1.77212129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.07059142" y3="1.4525355" z3="3.37770491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.05964287" y3="2.45388968" z3="3.84821287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.06009312" y3="1.29772047" z3="2.95217251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.32172643" y3="0.40041722" z3="4.4628595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.49034912" y3="0.4395031" z3="5.18976537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.28848066" y3="-0.61012501" z3="4.0095804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64463885" y3="0.57017904" z3="5.21591916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.49373718" y3="0.43315564" z3="4.52386693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70316174" y3="1.58431764" z3="5.65876248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.82102671" y3="-0.45594891" z3="6.336786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.97450431" y3="-1.26066672" z3="8.57908441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.79617045" y3="-1.98430318" z3="8.42770026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.1136415" y3="-0.83952641" z3="9.59967027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62757023" y3="-2.00444316" z3="8.57379742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.61172611" y3="-2.7421953" z3="9.40175362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.17950908" y3="-1.28014825" z3="8.80075732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28117066" y3="-2.70579557" z3="7.25554199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70270375" y3="-3.20680529" z3="7.36903506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.1567025" y3="-1.93718546" z3="6.47110829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.31661892" y3="-3.72398484" z3="6.76401265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.94597454" y3="-4.16759118" z3="5.81968885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.2519532" y3="-3.19106575" z3="6.51418596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61063258" y3="-4.84578288" z3="7.75900075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.0994604" y3="-4.45684461" z3="8.6696179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.28986538" y3="-5.59883487" z3="7.32001729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68493619" y3="-5.36667213" z3="8.07271358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.61526406" y3="-1.40398096" z3="6.16836323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10737182" y3="-0.18545992" z3="7.53614794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26711658" y3="0.51636472" z3="7.45454479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.94069719" y3="0.30112894" z3="7.40617655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47131199" y3="0.4733319" z3="8.36152783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.75322046" y3="-0.7828365" z3="7.31205619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62194063" y3="0.59778633" z3="6.58711562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62297895" y3="1.06939915" z3="7.34891359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.12077194" y3="0.84508973" z3="6.39624779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.80264756" y3="2.15909216" z3="7.35384183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68587774" y3="0.7182479" z3="8.49884042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57065352" y3="-0.37712856" z3="8.57464655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14139879" y3="1.05721884" z3="9.45531217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.31360473" y3="1.39802357" z3="8.39001089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.17534071" y3="2.45048886" z3="7.74956807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.69378158" y3="1.22694773" z3="9.31178577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0935,1.4426,2.2424;-1.8301,2.1734,1.4559;-3.1033,1.6936,2.609;-2.151,.4434,1.7721;-1.0706,1.4525,3.3777;-1.0596,2.4539,3.8482;-.0601,1.2977,2.9522;-1.3217,.4004,4.4629;-.4903,.4395,5.1898;-1.2885,-.6101,4.0096;-2.6446,.5702,5.2159;-3.4937,.4332,4.5239;-2.7032,1.5843,5.6588;-2.821,-.4559,6.3368;-1.9745,-1.2607,8.5791;-2.7962,-1.9843,8.4277;-2.1136,-.8395,9.5997;-.6276,-2.0044,8.5738;-.6117,-2.7422,9.4018;.1795,-1.2801,8.8008;-.2812,-2.7058,7.2555;.7027,-3.2068,7.369;-.1567,-1.9372,6.4711;-1.3166,-3.724,6.764;-.946,-4.1676,5.8197;-2.252,-3.1911,6.5142;-1.6106,-4.8458,7.759;-2.0995,-4.4568,8.6696;-2.2899,-5.5988,7.32;-.6849,-5.3667,8.0727;-3.6153,-1.404,6.1684;-2.1074,-.1855,7.5361;-1.2671,.5164,7.4545;-6.9407,.3011,7.4062;-7.4713,.4733,8.3615;-6.7532,-.7828,7.3121;-7.6219,.5978,6.5871;-5.623,1.0694,7.3489;-5.1208,.8451,6.3962;-5.8026,2.1591,7.3538;-4.6859,.7182,8.4988;-4.5707,-.3771,8.5746;-5.1414,1.0572,9.4553;-3.3136,1.398,8.39;-3.1753,2.4505,7.7496;-2.6938,1.2269,9.3118;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725931178396</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">0.001668579545 0.000257893990 0.026080715224 0.008538442914</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">-0.015466012 -0.000108920 0.000123849 0.000238692 0.000318415 0.000437784 0.000618431 0.000979649 0.001026650 0.001296578 0.001979670 0.002748499 0.003194054 0.004043820 0.004908250 0.005412053 0.006068653 0.006597033 0.007320446 0.007825489 0.008976247 0.010343945 0.012004792 0.012549260 0.016188071 0.019838296 0.023411379 0.026183196 0.027317815 0.031429269 0.032596369 0.032936233 0.035541710 0.037217013 0.040826500 0.045941908 0.046324045 0.046784841 0.048735749 0.050609027 0.051200938 0.051422428 0.051902128 0.052062309 0.052890692 0.055750024 0.056612123 0.058814493 0.059991586 0.061144958 0.066108140 0.068179560 0.073075025 0.076067559 0.077287187 0.077774971 0.078556374 0.081010982 0.084091166 0.086702383 0.090389464 0.101112101 0.103748547 0.103994870 0.107665656 0.112709463 0.113960978 0.114106476 0.115971538 0.120802385 0.130566258 0.133812942 0.139025903 0.146540806 0.148468891 0.155125381 0.159825197 0.165800428 0.171453472 0.174283804 0.178078004 0.181528947 0.193360903 0.204516379 0.208950707 0.213613800 0.218108974 0.231136804 0.246422304 0.259810051 0.310112495 0.324235964 0.350821309 0.357876021 0.409262022 0.450163921 0.499321805 0.548913414 0.562528706 0.595500182 0.637608165 0.640860871 0.678787378 0.735099434 0.744441349 0.745188679 0.753874771 0.764986502 0.776246475 0.781550862 0.782904624 0.783300244 0.793163994 0.794661009 0.817044955 0.820892369 0.822740282 0.825837993 0.845407486 0.847176477 0.855506330 0.865324654 0.885250038 0.891091451 0.897930638 0.915597792 0.916878142 0.922397165 0.925343899 0.985625938 1.377316883 1.454736146</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="-2.08657936" y3="1.4217745" z3="2.23408713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.8245895" y3="2.14726961" z3="1.44223632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10011239" y3="1.66848032" z3="2.5929873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.13412168" y3="0.41795569" z3="1.7726728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06959187" y3="1.44927717" z3="3.37452196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.0675587" y3="2.45507916" z3="3.83577986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05611529" y3="1.29728923" z3="2.95522007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31871877" y3="0.40503875" z3="4.46790559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48818924" y3="0.45182267" z3="5.19528343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.28221217" y3="-0.60883569" z3="4.02222854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64259833" y3="0.57604579" z3="5.21894731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.4907391" y3="0.44048794" z3="4.52549724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70085365" y3="1.58969724" z3="5.66272665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.82103415" y3="-0.45218617" z3="6.33763433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.97880066" y3="-1.26259283" z3="8.57930799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.79933764" y3="-1.98655466" z3="8.423087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.1217385" y3="-0.84453302" z3="9.60072182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.63113148" y3="-2.00509119" z3="8.57634382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.61815749" y3="-2.74669782" z3="9.40093699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.1743666" y3="-1.28121479" z3="8.81013452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.27863362" y3="-2.69981009" z3="7.25613208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70502563" y3="-3.20095008" z3="7.37128756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15125649" y3="-1.92712502" z3="6.47621208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.31145449" y3="-3.71600975" z3="6.75492009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.93702151" y3="-4.15402179" z3="5.80941728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.24638826" y3="-3.18249069" z3="6.50473634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.60837831" y3="-4.8436535" z3="7.74234641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.10050374" y3="-4.45995688" z3="8.65353773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.28595043" y3="-5.59442974" z3="7.29663068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68349227" y3="-5.36610616" z3="8.0561787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.61416716" y3="-1.40029238" z3="6.16494571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10954613" y3="-0.18477538" z3="7.538796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26941234" y3="0.51757122" z3="7.46050022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.94873209" y3="0.31076803" z3="7.41811676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47707863" y3="0.49475938" z3="8.37460553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.77326375" y3="-0.77704501" z3="7.33206928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62630287" y3="0.60662148" z3="6.59568207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62423972" y3="1.06346604" z3="7.35376828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.12407539" y3="0.8264096" z3="6.40106367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79066571" y3="2.15337413" z3="7.34628474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68868442" y3="0.7163337" z3="8.50592871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57157471" y3="-0.37810067" z3="8.58686114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14581716" y3="1.05905924" z3="9.45996431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.31745334" y3="1.39770608" z3="8.39618934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.1810175" y3="2.45078706" z3="7.75691418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.69607105" y3="1.22585549" z3="9.31653866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0866,1.4218,2.2341;-1.8246,2.1473,1.4422;-3.1001,1.6685,2.593;-2.1341,.418,1.7727;-1.0696,1.4493,3.3745;-1.0676,2.4551,3.8358;-.0561,1.2973,2.9552;-1.3187,.405,4.4679;-.4882,.4518,5.1953;-1.2822,-.6088,4.0222;-2.6426,.576,5.2189;-3.4907,.4405,4.5255;-2.7009,1.5897,5.6627;-2.821,-.4522,6.3376;-1.9788,-1.2626,8.5793;-2.7993,-1.9866,8.4231;-2.1217,-.8445,9.6007;-.6311,-2.0051,8.5763;-.6182,-2.7467,9.4009;.1744,-1.2812,8.8101;-.2786,-2.6998,7.2561;.705,-3.201,7.3713;-.1513,-1.9271,6.4762;-1.3115,-3.716,6.7549;-.937,-4.154,5.8094;-2.2464,-3.1825,6.5047;-1.6084,-4.8437,7.7423;-2.1005,-4.46,8.6535;-2.286,-5.5944,7.2966;-.6835,-5.3661,8.0562;-3.6142,-1.4003,6.1649;-2.1095,-.1848,7.5388;-1.2694,.5176,7.4605;-6.9487,.3108,7.4181;-7.4771,.4948,8.3746;-6.7733,-.777,7.3321;-7.6263,.6066,6.5957;-5.6242,1.0635,7.3538;-5.1241,.8264,6.4011;-5.7907,2.1534,7.3463;-4.6887,.7163,8.5059;-4.5716,-.3781,8.5869;-5.1458,1.0591,9.46;-3.3175,1.3977,8.3962;-3.181,2.4508,7.7569;-2.6961,1.2259,9.3165;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725928165137</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">0.001753555965 0.000329299490 0.036061420340 0.008494641899</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">-0.015453300 -0.000176819 0.000030685 0.000214138 0.000341352 0.000413337 0.000546640 0.000966922 0.001010362 0.001285282 0.001932095 0.002648602 0.003180554 0.004088115 0.004908960 0.005395336 0.006110476 0.006487851 0.007364162 0.007803387 0.008979923 0.010343910 0.012004252 0.012555033 0.016188175 0.019851512 0.023408851 0.026183757 0.027315603 0.031429008 0.032596088 0.032936093 0.035541200 0.037201838 0.040826393 0.045940135 0.046324128 0.046773219 0.048735702 0.050609809 0.051203149 0.051422575 0.051900698 0.052062788 0.052890442 0.055749615 0.056613234 0.058814472 0.059991561 0.061146018 0.066094905 0.068179708 0.073074308 0.076067936 0.077288679 0.077774820 0.078674346 0.081015320 0.084103886 0.086705563 0.090390590 0.101112187 0.103748383 0.103992172 0.107665520 0.112709560 0.113959970 0.114106458 0.115971055 0.120747207 0.130562935 0.133813143 0.139025341 0.146690628 0.148498145 0.155095709 0.159822730 0.165798547 0.171454759 0.174282313 0.178078412 0.181526352 0.193375150 0.204513211 0.208947914 0.213614994 0.218107335 0.231137749 0.246422668 0.259813068 0.310114145 0.324235701 0.350810987 0.357836380 0.409261751 0.450162689 0.499321744 0.548906382 0.562528608 0.595500125 0.637606840 0.640858920 0.678787564 0.735105474 0.744449644 0.745282752 0.753876692 0.764986350 0.776247884 0.781563265 0.782903987 0.783564417 0.793098051 0.794660765 0.817044967 0.820891023 0.822775943 0.825839770 0.845406471 0.847140754 0.855506093 0.865323934 0.885470310 0.891092279 0.897930021 0.915600092 0.916877912 0.922412447 0.925516704 0.985619863 1.377314966 1.454724079</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="-2.07826034" y3="1.39746001" z3="2.22734833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.82055283" y3="2.12030796" z3="1.43176697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.0982047" y3="1.6324189" z3="2.5762227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.10778876" y3="0.38928916" z3="1.7735536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.0702771" y3="1.44831313" z3="3.37541265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.08361227" y3="2.45847935" z3="3.82721877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05190076" y3="1.30440132" z3="2.96509664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31517733" y3="0.41130577" z3="4.47659704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48650921" y3="0.46871779" z3="5.20544671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.27146407" y3="-0.60569781" z3="4.03866251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64158132" y3="0.57998087" z3="5.22376865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.4877155" y3="0.44324056" z3="4.52810097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70247335" y3="1.5932514" z3="5.66806113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.82119216" y3="-0.44938161" z3="6.34109964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.97832978" y3="-1.26458519" z3="8.58056441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.79824503" y3="-1.9888247" z3="8.4231497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.12032343" y3="-0.84979291" z3="9.60330584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62994632" y3="-2.00586318" z3="8.57364172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.61545928" y3="-2.75050854" z3="9.39537892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.17491505" y3="-1.28211972" z3="8.80939472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.27744572" y3="-2.69540417" z3="7.25086764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70636259" y3="-3.19658119" z3="7.36403289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15040202" y3="-1.91978777" z3="6.47393374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.30968676" y3="-3.71000126" z3="6.74591093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.93486061" y3="-4.14461052" z3="5.79917758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.24461682" y3="-3.17582489" z3="6.49744206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.60683591" y3="-4.84101136" z3="7.72915368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09889561" y3="-4.46036678" z3="8.64145853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.28456407" y3="-5.58981286" z3="7.2808007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.6822719" y3="-5.36493422" z3="8.04117685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.61382038" y3="-1.39758905" z3="6.16619839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.1109724" y3="-0.18368906" z3="7.5434505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.27140866" y3="0.51954559" z3="7.46711497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.95649689" y3="0.31927523" z3="7.4260423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.4848439" y3="0.5178372" z3="8.37770034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.78777857" y3="-0.76998241" z3="7.35183129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.6324245" y3="0.6126266" z3="6.60133603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62652551" y3="1.06543396" z3="7.35492925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.13018408" y3="0.81751745" z3="6.40519482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7893884" y3="2.15879901" z3="7.34534391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.6925407" y3="0.71567633" z3="8.50784098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57730584" y3="-0.37970943" z3="8.58574598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15045764" y3="1.05651781" z3="9.46260105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32003998" y3="1.39541095" z3="8.40284214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18107197" y3="2.45071188" z3="7.76734107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70139407" y3="1.22001666" z3="9.32462899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0783,1.3975,2.2273;-1.8206,2.1203,1.4318;-3.0982,1.6324,2.5762;-2.1078,.3893,1.7736;-1.0703,1.4483,3.3754;-1.0836,2.4585,3.8272;-.0519,1.3044,2.9651;-1.3152,.4113,4.4766;-.4865,.4687,5.2054;-1.2715,-.6057,4.0387;-2.6416,.58,5.2238;-3.4877,.4432,4.5281;-2.7025,1.5933,5.6681;-2.8212,-.4494,6.3411;-1.9783,-1.2646,8.5806;-2.7982,-1.9888,8.4231;-2.1203,-.8498,9.6033;-.6299,-2.0059,8.5736;-.6155,-2.7505,9.3954;.1749,-1.2821,8.8094;-.2774,-2.6954,7.2509;.7064,-3.1966,7.364;-.1504,-1.9198,6.4739;-1.3097,-3.71,6.7459;-.9349,-4.1446,5.7992;-2.2446,-3.1758,6.4974;-1.6068,-4.841,7.7292;-2.0989,-4.4604,8.6415;-2.2846,-5.5898,7.2808;-.6823,-5.3649,8.0412;-3.6138,-1.3976,6.1662;-2.111,-.1837,7.5435;-1.2714,.5195,7.4671;-6.9565,.3193,7.426;-7.4848,.5178,8.3777;-6.7878,-.77,7.3518;-7.6324,.6126,6.6013;-5.6265,1.0654,7.3549;-5.1302,.8175,6.4052;-5.7894,2.1588,7.3453;-4.6925,.7157,8.5078;-4.5773,-.3797,8.5857;-5.1505,1.0565,9.4626;-3.32,1.3954,8.4028;-3.1811,2.4507,7.7673;-2.7014,1.22,9.3246;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725925340707</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">0.002070268799 0.000340705120 0.032371776191 0.008471481323</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">-0.015459338 -0.000386201 0.000030543 0.000193080 0.000342899 0.000390289 0.000545942 0.000965674 0.001011262 0.001285990 0.001923138 0.002617886 0.003180431 0.004095267 0.004907862 0.005394843 0.006114680 0.006492500 0.007376747 0.007816119 0.008981306 0.010343883 0.012000474 0.012555216 0.016188213 0.019855630 0.023410839 0.026184045 0.027316736 0.031429040 0.032596097 0.032936113 0.035541569 0.037213307 0.040827339 0.045942135 0.046324360 0.046781739 0.048736214 0.050612024 0.051208182 0.051422872 0.051900548 0.052069055 0.052891085 0.055749115 0.056614648 0.058820422 0.059992610 0.061147710 0.066102971 0.068180328 0.073075537 0.076067845 0.077288767 0.077774767 0.078817856 0.081021926 0.084114813 0.086707649 0.090391183 0.101112241 0.103748335 0.103994753 0.107665573 0.112709720 0.113961255 0.114106723 0.115971133 0.120757751 0.130566851 0.133813223 0.139025494 0.146929950 0.148535450 0.155115780 0.159826422 0.165798270 0.171456984 0.174282332 0.178078655 0.181526244 0.193426316 0.204531361 0.208949781 0.213632741 0.218114107 0.231152164 0.246429132 0.259874068 0.310115967 0.324235895 0.350812121 0.357838252 0.409261795 0.450163258 0.499321816 0.548912975 0.562528939 0.595500848 0.637607594 0.640870817 0.678787426 0.735107224 0.744452991 0.745342164 0.753877628 0.764986349 0.776248296 0.781565758 0.782906335 0.783695829 0.793107674 0.794660779 0.817045032 0.820892796 0.822790809 0.825840354 0.845408950 0.847146041 0.855506021 0.865324503 0.885636899 0.891092752 0.897931483 0.915600409 0.916882271 0.922444100 0.925774915 0.985620506 1.377316701 1.454726201</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="-2.0789105" y3="1.37534128" z3="2.22529654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.82565814" y3="2.0965191" z3="1.42669617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10342517" y3="1.60004712" z3="2.56778167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.09420223" y3="0.36424283" z3="1.77728751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.07730357" y3="1.44478862" z3="3.37773803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.10269809" y3="2.45795027" z3="3.8222141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05552442" y3="1.30805504" z3="2.97324477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31772642" y3="0.41339619" z3="4.48509072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.49005416" y3="0.47945742" z3="5.2142756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.26847699" y3="-0.60603624" z3="4.05332426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64551387" y3="0.58002758" z3="5.2304945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.49080791" y3="0.44157527" z3="4.53403647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70820767" y3="1.5934512" z3="5.67436185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.82459767" y3="-0.44945637" z3="6.34779792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.97760041" y3="-1.26776385" z3="8.5843278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.79691189" y3="-1.9926633" z3="8.42668987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.11861221" y3="-0.85513264" z3="9.60805727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62814641" y3="-2.00708742" z3="8.57364389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.61172263" y3="-2.75483382" z3="9.39253813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.17579871" y3="-1.2829446" z3="8.81137793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.27585791" y3="-2.69068784" z3="7.24770162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70932907" y3="-3.1899367" z3="7.35738989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15189743" y3="-1.91164989" z3="6.47365725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.30635417" y3="-3.70577946" z3="6.74026301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.93295971" y3="-4.13405945" z3="5.78997437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.24380898" y3="-3.17338925" z3="6.49726973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.59660809" y3="-4.8430492" z3="7.7184562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.08651422" y3="-4.46892821" z3="8.63473702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.27360899" y3="-5.59146993" z3="7.26842469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.6692247" y3="-5.36579867" z3="8.0242742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.61860446" y3="-1.39665331" z3="6.17359319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.11235445" y3="-0.18531242" z3="7.54917077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.27321063" y3="0.51835235" z3="7.47271947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.95824271" y3="0.3361793" z3="7.41584752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48941779" y3="0.52627359" z3="8.3696917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.79415063" y3="-0.75332774" z3="7.33201268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.6291038" y3="0.63815044" z3="6.59043224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62586268" y3="1.07676827" z3="7.35787623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.12577587" y3="0.83990484" z3="6.40416049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78071271" y3="2.16810661" z3="7.35444365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69557693" y3="0.71472405" z3="8.50968475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.58263692" y3="-0.38113245" z3="8.57896857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15470727" y3="1.04897335" z3="9.4659212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32154312" y3="1.3927013" z3="8.41138798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.17865046" y3="2.44950994" z3="7.77958159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70561161" y3="1.21305303" z3="9.33397323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0789,1.3753,2.2253;-1.8257,2.0965,1.4267;-3.1034,1.6,2.5678;-2.0942,.3642,1.7773;-1.0773,1.4448,3.3777;-1.1027,2.458,3.8222;-.0555,1.3081,2.9732;-1.3177,.4134,4.4851;-.4901,.4795,5.2143;-1.2685,-.606,4.0533;-2.6455,.58,5.2305;-3.4908,.4416,4.534;-2.7082,1.5935,5.6744;-2.8246,-.4495,6.3478;-1.9776,-1.2678,8.5843;-2.7969,-1.9927,8.4267;-2.1186,-.8551,9.6081;-.6281,-2.0071,8.5736;-.6117,-2.7548,9.3925;.1758,-1.2829,8.8114;-.2759,-2.6907,7.2477;.7093,-3.1899,7.3574;-.1519,-1.9116,6.4737;-1.3064,-3.7058,6.7403;-.933,-4.1341,5.79;-2.2438,-3.1734,6.4973;-1.5966,-4.843,7.7185;-2.0865,-4.4689,8.6347;-2.2736,-5.5915,7.2684;-.6692,-5.3658,8.0243;-3.6186,-1.3967,6.1736;-2.1124,-.1853,7.5492;-1.2732,.5184,7.4727;-6.9582,.3362,7.4158;-7.4894,.5263,8.3697;-6.7942,-.7533,7.332;-7.6291,.6382,6.5904;-5.6259,1.0768,7.3579;-5.1258,.8399,6.4042;-5.7807,2.1681,7.3544;-4.6956,.7147,8.5097;-4.5826,-.3811,8.579;-5.1547,1.049,9.4659;-3.3215,1.3927,8.4114;-3.1787,2.4495,7.7796;-2.7056,1.2131,9.334;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725917417170</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">0.003026396311 0.000429709687 0.035536979729 0.008440214667</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">-0.015456049 -0.000262255 0.000043421 0.000196083 0.000341958 0.000365967 0.000547923 0.000966180 0.001010699 0.001285510 0.001922253 0.002614256 0.003181674 0.004104289 0.004907696 0.005394842 0.006115803 0.006492147 0.007383776 0.007828240 0.008982656 0.010344124 0.011999812 0.012555608 0.016188121 0.019860089 0.023412648 0.026184213 0.027317665 0.031429092 0.032596089 0.032936107 0.035541879 0.037218414 0.040827780 0.045943322 0.046324377 0.046789322 0.048736407 0.050613754 0.051211497 0.051423164 0.051900688 0.052079759 0.052890157 0.055750436 0.056616113 0.058822428 0.059991723 0.061150032 0.066102560 0.068180477 0.073075830 0.076067837 0.077289233 0.077774724 0.079151410 0.081037246 0.084141980 0.086711526 0.090392872 0.101112403 0.103748595 0.103999887 0.107665660 0.112709753 0.113961746 0.114106775 0.115971059 0.120762306 0.130566944 0.133813455 0.139025923 0.147252182 0.148634018 0.155129785 0.159829658 0.165798671 0.171458035 0.174282254 0.178079643 0.181526415 0.193447943 0.204544389 0.208949094 0.213633234 0.218131068 0.231150587 0.246431856 0.259877034 0.310115479 0.324238441 0.350811953 0.357837790 0.409261763 0.450163361 0.499321865 0.548913792 0.562529125 0.595500979 0.637607564 0.640873290 0.678787470 0.735110104 0.744457317 0.745404922 0.753878282 0.764986357 0.776248581 0.781569939 0.782907221 0.783943621 0.793126690 0.794661283 0.817045039 0.820892877 0.822799978 0.825840253 0.845409603 0.847147758 0.855506414 0.865326475 0.886086192 0.891094127 0.897931481 0.915603150 0.916882536 0.922504703 0.926442072 0.985620310 1.377318501 1.454727321</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="-2.0810448" y3="1.40046717" z3="2.23013435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.82360315" y3="2.12415203" z3="1.4352295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10027213" y3="1.6355841" z3="2.58078385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.11196786" y3="0.39314088" z3="1.77508206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.0718998" y3="1.44905438" z3="3.37670384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.08415985" y3="2.45833924" z3="3.82997548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05407832" y3="1.30536973" z3="2.96494257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31640236" y3="0.41073701" z3="4.47655216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48754762" y3="0.46738923" z3="5.20513085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.27274895" y3="-0.60570758" z3="4.03745512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64264373" y3="0.57844836" z3="5.22434869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48902141" y3="0.44096857" z3="4.52905449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70408354" y3="1.59185315" z3="5.66837058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8209259" y3="-0.45080419" z3="6.34203301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.97614707" y3="-1.26463738" z3="8.58131197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.79647836" y3="-1.98878451" z3="8.42564662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.11660338" y3="-0.84899265" z3="9.60389245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62794153" y3="-2.00616949" z3="8.57294586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.61221605" y3="-2.750196" z3="9.395193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.17734957" y3="-1.28233153" z3="8.80684123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.27779672" y3="-2.69655729" z3="7.25005432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70651372" y3="-3.19710995" z3="7.3615508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15287442" y3="-1.92145702" z3="6.47227726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.31055833" y3="-3.71202747" z3="6.74809069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.93784711" y3="-4.14666613" z3="5.80053344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.24648184" y3="-3.17857052" z3="6.50165742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.60409881" y3="-4.84289502" z3="7.73256283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09387183" y3="-4.462394" z3="8.64619165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.28246014" y3="-5.59236262" z3="7.28635449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.67817541" y3="-5.36595558" z3="8.04216947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.61363604" y3="-1.3991671" z3="6.16804967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10971577" y3="-0.18465827" z3="7.54349492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.27101118" y3="0.5195228" z3="7.46678091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.95683064" y3="0.32340349" z3="7.4207717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48591334" y3="0.52022415" z3="8.37355014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.79028003" y3="-0.76619811" z3="7.34475447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63078489" y3="0.61833499" z3="6.59515865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62594608" y3="1.06650824" z3="7.35322117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.12820937" y3="0.82171815" z3="6.40168751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78469922" y3="2.15852724" z3="7.34371896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69301392" y3="0.71424823" z3="8.50594432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57721803" y3="-0.38094854" z3="8.58155392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15182085" y3="1.05280777" z3="9.46089608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32087232" y3="1.39497346" z3="8.40291782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.1813192" y3="2.45007273" z3="7.7676075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70261083" y3="1.21920208" z3="9.32471046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.081,1.4005,2.2301;-1.8236,2.1242,1.4352;-3.1003,1.6356,2.5808;-2.112,.3931,1.7751;-1.0719,1.4491,3.3767;-1.0842,2.4583,3.83;-.0541,1.3054,2.9649;-1.3164,.4107,4.4766;-.4875,.4674,5.2051;-1.2727,-.6057,4.0375;-2.6426,.5784,5.2243;-3.489,.441,4.5291;-2.7041,1.5919,5.6684;-2.8209,-.4508,6.342;-1.9761,-1.2646,8.5813;-2.7965,-1.9888,8.4256;-2.1166,-.849,9.6039;-.6279,-2.0062,8.5729;-.6122,-2.7502,9.3952;.1773,-1.2823,8.8068;-.2778,-2.6966,7.2501;.7065,-3.1971,7.3616;-.1529,-1.9215,6.4723;-1.3106,-3.712,6.7481;-.9378,-4.1467,5.8005;-2.2465,-3.1786,6.5017;-1.6041,-4.8429,7.7326;-2.0939,-4.4624,8.6462;-2.2825,-5.5924,7.2864;-.6782,-5.366,8.0422;-3.6136,-1.3992,6.168;-2.1097,-.1847,7.5435;-1.271,.5195,7.4668;-6.9568,.3234,7.4208;-7.4859,.5202,8.3736;-6.7903,-.7662,7.3448;-7.6308,.6183,6.5952;-5.6259,1.0665,7.3532;-5.1282,.8217,6.4017;-5.7847,2.1585,7.3437;-4.693,.7142,8.5059;-4.5772,-.3809,8.5816;-5.1518,1.0528,9.4609;-3.3209,1.395,8.4029;-3.1813,2.4501,7.7676;-2.7026,1.2192,9.3247;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725930906700</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">0.000762115148 0.000105642296 0.037470372843 0.008499209913</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">-0.015421073 -0.001597688 0.000084212 0.000147668 0.000241145 0.000364850 0.000548390 0.000969384 0.001008180 0.001283086 0.001921172 0.002574850 0.003182719 0.004118638 0.004907122 0.005395781 0.006121486 0.006487754 0.007400227 0.007838663 0.008981123 0.010343488 0.011994252 0.012556879 0.016187771 0.019875808 0.023417865 0.026185224 0.027319349 0.031428812 0.032595825 0.032936254 0.035542231 0.037219291 0.040828128 0.045945623 0.046324849 0.046803778 0.048736759 0.050616618 0.051216251 0.051423786 0.051901302 0.052093021 0.052891269 0.055752894 0.056618669 0.058834265 0.059993720 0.061153595 0.066100029 0.068180359 0.073076770 0.076068237 0.077290727 0.077774913 0.079709022 0.081084721 0.084197932 0.086720322 0.090395290 0.101112496 0.103748905 0.104011344 0.107665802 0.112709986 0.113961730 0.114107088 0.115971336 0.120770878 0.130568334 0.133813871 0.139026574 0.147689534 0.148949036 0.155153357 0.159837038 0.165801035 0.171458954 0.174282405 0.178080875 0.181526605 0.193452964 0.204566640 0.208955270 0.213653265 0.218146065 0.231172649 0.246440989 0.259890784 0.310116663 0.324242103 0.350816853 0.357842537 0.409263627 0.450163197 0.499321838 0.548914529 0.562529388 0.595500898 0.637607277 0.640874124 0.678787561 0.735112880 0.744461340 0.745483396 0.753878913 0.764986402 0.776249056 0.781576332 0.782907589 0.784269557 0.793149373 0.794662110 0.817045118 0.820893059 0.822818112 0.825841370 0.845411441 0.847149949 0.855506807 0.865331188 0.886639187 0.891095855 0.897932572 0.915605342 0.916888057 0.922553178 0.927267412 0.985620428 1.377321618 1.454729951</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="-2.09286407" y3="1.40643757" z3="2.23742223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.83672625" y3="2.13140367" z3="1.44320956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10971647" y3="1.6438528" z3="2.59331171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.12892424" y3="0.40034636" z3="1.7800699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.07865392" y3="1.44903517" z3="3.37967656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.0869653" y3="2.45684416" z3="3.8362874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.06289584" y3="1.30465008" z3="2.96308119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.32084294" y3="0.40758279" z3="4.47711593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.49051022" y3="0.46225168" z3="5.2041414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.27823641" y3="-0.60767349" z3="4.03514819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64564559" y3="0.57372721" z3="5.227733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.49335589" y3="0.43494135" z3="4.53432078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70715021" y3="1.58735624" z3="5.67135618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.82113179" y3="-0.45464645" z3="6.34665544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.97088065" y3="-1.26577389" z3="8.58513943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.79171132" y3="-1.99030905" z3="8.43373523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.10724229" y3="-0.84894413" z3="9.60779252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62243393" y3="-2.00700705" z3="8.57204687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60271295" y3="-2.7496879" z3="9.39546973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.18364837" y3="-1.28246228" z3="8.80117755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.27792893" y3="-2.69921354" z3="7.24858211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70828636" y3="-3.19705601" z3="7.35545081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15937867" y3="-1.925263" z3="6.46861442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.31091076" y3="-3.71837699" z3="6.75448514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.9437895" y3="-4.15181021" z3="5.80419597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.25033472" y3="-3.1880744" z3="6.51455703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.59267716" y3="-4.85031559" z3="7.74130659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.07591687" y3="-4.47171371" z3="8.65926408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.27224989" y3="-5.60214298" z3="7.30073762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.66228331" y3="-5.37023728" z3="8.04294873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.61414006" y3="-1.40321675" z3="6.17569031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10814438" y3="-0.18669186" z3="7.54666736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.27012959" y3="0.51809462" z3="7.46788967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.95416845" y3="0.33424571" z3="7.39951647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48584542" y3="0.51866877" z3="8.35178458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.78612199" y3="-0.75416003" z3="7.30728409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62573874" y3="0.64227229" z3="6.57590601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62328103" y3="1.07990388" z3="7.34610358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.12400843" y3="0.84698259" z3="6.3956846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78663335" y3="2.17404683" z3="7.35480814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69442896" y3="0.71290115" z3="8.49799895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.58257468" y3="-0.38346797" z3="8.56215311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15449022" y3="1.04294218" z3="9.45505462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.31995016" y3="1.39074758" z3="8.40441604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.17518444" y3="2.44763436" z3="7.77265652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70699355" y3="1.21183177" z3="9.32924088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0929,1.4064,2.2374;-1.8367,2.1314,1.4432;-3.1097,1.6439,2.5933;-2.1289,.4003,1.7801;-1.0787,1.449,3.3797;-1.087,2.4568,3.8363;-.0629,1.3047,2.9631;-1.3208,.4076,4.4771;-.4905,.4623,5.2041;-1.2782,-.6077,4.0351;-2.6456,.5737,5.2277;-3.4934,.4349,4.5343;-2.7072,1.5874,5.6714;-2.8211,-.4546,6.3467;-1.9709,-1.2658,8.5851;-2.7917,-1.9903,8.4337;-2.1072,-.8489,9.6078;-.6224,-2.007,8.572;-.6027,-2.7497,9.3955;.1836,-1.2825,8.8012;-.2779,-2.6992,7.2486;.7083,-3.1971,7.3555;-.1594,-1.9253,6.4686;-1.3109,-3.7184,6.7545;-.9438,-4.1518,5.8042;-2.2503,-3.1881,6.5146;-1.5927,-4.8503,7.7413;-2.0759,-4.4717,8.6593;-2.2722,-5.6021,7.3007;-.6623,-5.3702,8.0429;-3.6141,-1.4032,6.1757;-2.1081,-.1867,7.5467;-1.2701,.5181,7.4679;-6.9542,.3342,7.3995;-7.4858,.5187,8.3518;-6.7861,-.7542,7.3073;-7.6257,.6423,6.5759;-5.6233,1.0799,7.3461;-5.124,.847,6.3957;-5.7866,2.174,7.3548;-4.6944,.7129,8.498;-4.5826,-.3835,8.5622;-5.1545,1.0429,9.4551;-3.32,1.3907,8.4044;-3.1752,2.4476,7.7727;-2.707,1.2118,9.3292;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725918222195</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">0.004758786664 0.000611808334 0.029844770001 0.008509566526</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">-0.015420513 -0.000193257 0.000082003 0.000206309 0.000240211 0.000365600 0.000560543 0.000969451 0.001017056 0.001285564 0.001920842 0.002573835 0.003182145 0.004118053 0.004907205 0.005395747 0.006121025 0.006494136 0.007400259 0.007839217 0.008981290 0.010343543 0.011994044 0.012558709 0.016187872 0.019879374 0.023418352 0.026185461 0.027319322 0.031428932 0.032595898 0.032936232 0.035542239 0.037222736 0.040828137 0.045946442 0.046325006 0.046817838 0.048736907 0.050620261 0.051222329 0.051424256 0.051901706 0.052106465 0.052892425 0.055754902 0.056620711 0.058834636 0.059995535 0.061155291 0.066101327 0.068180344 0.073076876 0.076068457 0.077296254 0.077775085 0.080093514 0.081140619 0.084207307 0.086719974 0.090395369 0.101112519 0.103749136 0.104012559 0.107665792 0.112709932 0.113964365 0.114107223 0.115971279 0.120771567 0.130568422 0.133814129 0.139026641 0.147851033 0.149261195 0.155196133 0.159843349 0.165801114 0.171460157 0.174282474 0.178081582 0.181527618 0.193460935 0.204584836 0.208960573 0.213657051 0.218154521 0.231178659 0.246455387 0.259904293 0.310117409 0.324242081 0.350817109 0.357849152 0.409263933 0.450163452 0.499321787 0.548919140 0.562529504 0.595500907 0.637607398 0.640892142 0.678788085 0.735114300 0.744465050 0.745531173 0.753879350 0.764986487 0.776249342 0.781582786 0.782907612 0.784535009 0.793189901 0.794662902 0.817045115 0.820893525 0.822832952 0.825841426 0.845412166 0.847152096 0.855506762 0.865332351 0.887413869 0.891098720 0.897932541 0.915607020 0.916889836 0.922609874 0.928692454 0.985620407 1.377327678 1.454732051</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="-2.10408224" y3="1.42542151" z3="2.24447541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.84541278" y3="2.1512272" z3="1.45184239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.11532982" y3="1.67369757" z3="2.60943074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.15611768" y3="0.42190645" z3="1.78231713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.08024613" y3="1.45022149" z3="3.37922038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.07522743" y3="2.45524154" z3="3.84262064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.06904145" y3="1.29857414" z3="2.95392021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.32377963" y3="0.40392225" z3="4.47188068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.49052095" y3="0.45057525" z3="5.19630137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.28800408" y3="-0.60931356" z3="4.0244769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64511183" y3="0.57285367" z3="5.22791132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.49564835" y3="0.43659558" z3="4.53742551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70256124" y3="1.58640566" z3="5.67224429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81891214" y3="-0.45588012" z3="6.34689299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.96591565" y3="-1.26506003" z3="8.58548843">
                           <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="-2.09937491" y3="-0.8470292" z3="9.60796663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61766717" y3="-2.00637216" z3="8.56946915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.5939834" y3="-2.74532375" z3="9.39615829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.18929914" y3="-1.28062287" z3="8.79148328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.27932103" y3="-2.70470287" z3="7.24765577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70763573" y3="-3.20149822" z3="7.35217013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16502408" y3="-1.93456393" z3="6.46326124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.31417944" y3="-3.72689612" z3="6.76377048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.95058298" y3="-4.16640836" z3="5.81502434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.25412673" y3="-3.19775705" z3="6.52376952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.5924437" y3="-4.85253544" z3="7.75871883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.07311461" y3="-4.4683236" z3="8.67547951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.27266717" y3="-5.60780109" z3="7.32520404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.66097678" y3="-5.36972427" z3="8.06104674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.61137987" y3="-1.40499527" z3="6.17651584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.1054269" y3="-0.18685874" z3="7.54646049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26847978" y3="0.51913998" z3="7.46705786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.94929814" y3="0.33204033" z3="7.38324943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48678977" y3="0.50244773" z3="8.33718006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.77498418" y3="-0.75367223" z3="7.28345448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.61955335" y3="0.64180336" z3="6.5604421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62241408" y3="1.08442473" z3="7.34318411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.1157135" y3="0.86827583" z3="6.38744718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78603408" y3="2.17446118" z3="7.35635544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69436922" y3="0.7096327" z3="8.49290051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.58239921" y3="-0.38746041" z3="8.54823065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15514695" y3="1.03218872" z3="9.45250978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.31971025" y3="1.38812665" z3="8.40390413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.17324801" y3="2.44579958" z3="7.77396332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70931534" y3="1.20790592" z3="9.33010137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.1041,1.4254,2.2445;-1.8454,2.1512,1.4518;-3.1153,1.6737,2.6094;-2.1561,.4219,1.7823;-1.0802,1.4502,3.3792;-1.0752,2.4552,3.8426;-.069,1.2986,2.9539;-1.3238,.4039,4.4719;-.4905,.4506,5.1963;-1.288,-.6093,4.0245;-2.6451,.5729,5.2279;-3.4956,.4366,4.5374;-2.7026,1.5864,5.6722;-2.8189,-.4559,6.3469;-1.9659,-1.2651,8.5855;-2.7873,-1.9896,8.4373;-2.0994,-.847,9.608;-.6177,-2.0064,8.5695;-.594,-2.7453,9.3962;.1893,-1.2806,8.7915;-.2793,-2.7047,7.2477;.7076,-3.2015,7.3522;-.165,-1.9346,6.4633;-1.3142,-3.7269,6.7638;-.9506,-4.1664,5.815;-2.2541,-3.1978,6.5238;-1.5924,-4.8525,7.7587;-2.0731,-4.4683,8.6755;-2.2727,-5.6078,7.3252;-.661,-5.3697,8.061;-3.6114,-1.405,6.1765;-2.1054,-.1869,7.5465;-1.2685,.5191,7.4671;-6.9493,.332,7.3832;-7.4868,.5024,8.3372;-6.775,-.7537,7.2835;-7.6196,.6418,6.5604;-5.6224,1.0844,7.3432;-5.1157,.8683,6.3874;-5.786,2.1745,7.3564;-4.6944,.7096,8.4929;-4.5824,-.3875,8.5482;-5.1551,1.0322,9.4525;-3.3197,1.3881,8.4039;-3.1732,2.4458,7.774;-2.7093,1.2079,9.3301;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725921196720</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">0.003925267979 0.000481509611 0.031917713809 0.008508397261</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">-0.015434128 -0.000798652 0.000094535 0.000226686 0.000261811 0.000372953 0.000556686 0.000970379 0.001013813 0.001288183 0.001925729 0.002581498 0.003182056 0.004119199 0.004907421 0.005395864 0.006122889 0.006551766 0.007405611 0.007844584 0.008982692 0.010344002 0.011997537 0.012559363 0.016187848 0.019879268 0.023418418 0.026185407 0.027319309 0.031428872 0.032595893 0.032936221 0.035542237 0.037228317 0.040828282 0.045946375 0.046325027 0.046831620 0.048737021 0.050624267 0.051232016 0.051425283 0.051902114 0.052142545 0.052895963 0.055766138 0.056624815 0.058837231 0.060006443 0.061165139 0.066105933 0.068179852 0.073077335 0.076069592 0.077298468 0.077775284 0.080553411 0.081362074 0.084229286 0.086719950 0.090395232 0.101112701 0.103750688 0.104013645 0.107665794 0.112709782 0.113970061 0.114107109 0.115971299 0.120771039 0.130568337 0.133814575 0.139026785 0.147951724 0.149660096 0.155258627 0.159850824 0.165802551 0.171464105 0.174282507 0.178081752 0.181528726 0.193459624 0.204607061 0.208964225 0.213656162 0.218174831 0.231176649 0.246467703 0.259895170 0.310118728 0.324242827 0.350823586 0.357858957 0.409264207 0.450164492 0.499321701 0.548932703 0.562529670 0.595500898 0.637607580 0.640905965 0.678788138 0.735115281 0.744465783 0.745539031 0.753879708 0.764986615 0.776249539 0.781586056 0.782907659 0.784689812 0.793218284 0.794664666 0.817045108 0.820893992 0.822832578 0.825842180 0.845423534 0.847186048 0.855508766 0.865337714 0.887913202 0.891099851 0.897932661 0.915612012 0.916889994 0.922642760 0.929886768 0.985620375 1.377327493 1.454731983</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="-2.11052784" y3="1.44752458" z3="2.25074673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.84896928" y3="2.17550587" z3="1.46112555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.11596004" y3="1.70561529" z3="2.62502804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.17822933" y3="0.44779591" z3="1.78226418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.07800058" y3="1.45255764" z3="3.37799656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.05879082" y3="2.45405567" z3="3.84876404">
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                        </atom>
                        <atom elementType="H" id="a7" x3="-0.07150704" y3="1.29307337" z3="2.94434416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.32498862" y3="0.40103198" z3="4.46476082">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48892553" y3="0.43759793" z3="5.18667116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.2977015" y3="-0.60969155" z3="4.01107993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="C" id="a11" x3="-2.64280337" y3="0.57419245" z3="5.22592089">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61460392" y3="-2.00427567" z3="8.56598939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.58845473" y3="-2.73937182" z3="9.39601952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.19419918" y3="-1.27854125" z3="8.78130432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28270395" y3="-2.70984673" z3="7.24635801">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.32114485" y3="-3.73307368" z3="6.77232027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.9608645" y3="-4.18053996" z3="5.82586254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.26016402" y3="-3.20292466" z3="6.53063446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.60013413" y3="-4.85063869" z3="7.77627321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.07859079" y3="-4.45843436" z3="8.69103089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.28267492" y3="-5.6076868" z3="7.34943524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.6692386" y3="-5.36768042" z3="8.08109857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60552606" y3="-1.40551254" z3="6.17412518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10346819" y3="-0.18338582" z3="7.54513512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26644221" y3="0.52247458" z3="7.46453397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.9427651" y3="0.31927762" z3="7.37552794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47832502" y3="0.48558678" z3="8.32918161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.76476834" y3="-0.76694445" z3="7.26749251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.61391605" y3="0.6337233" z3="6.55360615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.61812602" y3="1.07563802" z3="7.33675304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.1123978" y3="0.85661021" z3="6.3866816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78993106" y3="2.16800989" z3="7.35511291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69168964" y3="0.70542933" z3="8.48907075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57857756" y3="-0.39028898" z3="8.54902016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15481408" y3="1.0306454" z3="9.44572766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.31763362" y3="1.38556472" z3="8.40012379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.17410387" y3="2.44455351" z3="7.77094354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70868406" y3="1.20837321" z3="9.32795397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.1105,1.4475,2.2507;-1.849,2.1755,1.4611;-3.116,1.7056,2.625;-2.1782,.4478,1.7823;-1.078,1.4526,3.378;-1.0588,2.4541,3.8488;-.0715,1.2931,2.9443;-1.325,.401,4.4648;-.4889,.4376,5.1867;-1.2977,-.6097,4.0111;-2.6428,.5742,5.2259;-3.4962,.4414,4.5383;-2.6957,1.5874,5.6715;-2.8153,-.4548,6.3446;-1.9619,-1.2612,8.5844;-2.7844,-1.9852,8.4395;-2.0921,-.8416,9.6066;-.6146,-2.0043,8.566;-.5885,-2.7394,9.396;.1942,-1.2785,8.7813;-.2827,-2.7098,7.2464;.704,-3.2075,7.3494;-.1705,-1.9441,6.4574;-1.3211,-3.7331,6.7723;-.9609,-4.1805,5.8259;-2.2602,-3.2029,6.5306;-1.6001,-4.8506,7.7763;-2.0786,-4.4584,8.691;-2.2827,-5.6077,7.3494;-.6692,-5.3677,8.0811;-3.6055,-1.4055,6.1741;-2.1035,-.1834,7.5451;-1.2664,.5225,7.4645;-6.9428,.3193,7.3755;-7.4783,.4856,8.3292;-6.7648,-.7669,7.2675;-7.6139,.6337,6.5536;-5.6181,1.0756,7.3368;-5.1124,.8566,6.3867;-5.7899,2.168,7.3551;-4.6917,.7054,8.4891;-4.5786,-.3903,8.549;-5.1548,1.0306,9.4457;-3.3176,1.3856,8.4001;-3.1741,2.4446,7.7709;-2.7087,1.2084,9.328;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725916631901</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">0.005059497136 0.000619119185 0.029587708936 0.008518628595</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">-0.015463490 -0.000762391 0.000091701 0.000217608 0.000262174 0.000368319 0.000556703 0.000970513 0.001013065 0.001287915 0.001925909 0.002583549 0.003182694 0.004118618 0.004907360 0.005395916 0.006125828 0.006666193 0.007412792 0.007855422 0.008982412 0.010344318 0.012008347 0.012559465 0.016187902 0.019879291 0.023418424 0.026185424 0.027319312 0.031428876 0.032595906 0.032936190 0.035542381 0.037242800 0.040829153 0.045946386 0.046325398 0.046851588 0.048736979 0.050629662 0.051246066 0.051426803 0.051902255 0.052196692 0.052895999 0.055778181 0.056637530 0.058858738 0.060006955 0.061184347 0.066111098 0.068179818 0.073078821 0.076069982 0.077302460 0.077775388 0.080794537 0.082015558 0.084263633 0.086720736 0.090395108 0.101112667 0.103751892 0.104017708 0.107665798 0.112710478 0.113973838 0.114107184 0.115971327 0.120776056 0.130568681 0.133814978 0.139026610 0.148017066 0.150117838 0.155358710 0.159864611 0.165802252 0.171466033 0.174282844 0.178081729 0.181528902 0.193481747 0.204640835 0.208972419 0.213668635 0.218170332 0.231191219 0.246469477 0.259897034 0.310122348 0.324243558 0.350823187 0.357912775 0.409266370 0.450164499 0.499321857 0.548998357 0.562530161 0.595501032 0.637607624 0.640924267 0.678788156 0.735115210 0.744465831 0.745540756 0.753879788 0.764986858 0.776249738 0.781588892 0.782907647 0.784855015 0.793257040 0.794665526 0.817045175 0.820895674 0.822844915 0.825842261 0.845433612 0.847291042 0.855512849 0.865339821 0.888644014 0.891104747 0.897932777 0.915611861 0.916898070 0.922673889 0.931670785 0.985620611 1.377327704 1.454732226</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="-2.11161868" y3="1.46911113" z3="2.25482163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.84740642" y3="2.20037492" z3="1.46908046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.11233109" y3="1.73412363" z3="2.6365678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.19148083" y3="0.47361506" z3="1.77950711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.07318659" y3="1.45615852" z3="3.37640834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.04243606" y3="2.45390718" z3="3.85430324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.07047768" y3="1.29081011" z3="2.93636695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.32403076" y3="0.3990713" z3="4.4568879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48635934" y3="0.42642343" z3="5.17735841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.30341484" y3="-0.60897315" z3="3.99704968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63942935" y3="0.57470149" z3="5.22154717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.49454023" y3="0.4438749" z3="4.53569308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.68962649" y3="1.58797115" z3="5.66724014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8110189" y3="-0.45430226" z3="6.34056505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.95790934" y3="-1.25672519" z3="8.58230183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78218848" y3="-1.9793995" z3="8.44101976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.08513081" y3="-0.83417695" z3="9.6036509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61237294" y3="-2.00270132" z3="8.56294924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.58515985" y3="-2.73386904" z3="9.39638912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.1986553" y3="-1.27765256" z3="8.77213965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28641983" y3="-2.71553982" z3="7.24574691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69898568" y3="-3.21577868" z3="7.34850143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17401564" y3="-1.95399045" z3="6.45273232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.32953643" y3="-3.73765994" z3="6.7796492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.97202617" y3="-4.19296252" z3="5.83587117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.26646641" y3="-3.20492217" z3="6.53541393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61242985" y3="-4.84725008" z3="7.79130968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.08865416" y3="-4.44679056" z3="8.70372769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.29861252" y3="-5.60415671" z3="7.3700456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68355264" y3="-5.3662983" z3="8.09903261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5997891" y3="-1.40620747" z3="6.16987612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.0997771" y3="-0.18114751" z3="7.54088751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26415216" y3="0.52634459" z3="7.46020939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.93827548" y3="0.30168673" z3="7.37499424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47919494" y3="0.46580635" z3="8.32808483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.75278585" y3="-0.78121197" z3="7.27629981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.61116643" y3="0.60413559" z3="6.55236809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.61893883" y3="1.06749109" z3="7.33662622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.10782068" y3="0.85435961" z3="6.38228221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79300128" y3="2.15547099" z3="7.34640244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.6892625" y3="0.70352752" z3="8.48848701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57180646" y3="-0.39302696" z3="8.54902215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15201289" y3="1.02838977" z3="9.44662801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.31777901" y3="1.38821792" z3="8.39573069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.17793222" y3="2.44582956" z3="7.7638608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70608256" y3="1.2137968" z3="9.32225074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.1116,1.4691,2.2548;-1.8474,2.2004,1.4691;-3.1123,1.7341,2.6366;-2.1915,.4736,1.7795;-1.0732,1.4562,3.3764;-1.0424,2.4539,3.8543;-.0705,1.2908,2.9364;-1.324,.3991,4.4569;-.4864,.4264,5.1774;-1.3034,-.609,3.997;-2.6394,.5747,5.2215;-3.4945,.4439,4.5357;-2.6896,1.588,5.6672;-2.811,-.4543,6.3406;-1.9579,-1.2567,8.5823;-2.7822,-1.9794,8.441;-2.0851,-.8342,9.6037;-.6124,-2.0027,8.5629;-.5852,-2.7339,9.3964;.1987,-1.2777,8.7721;-.2864,-2.7155,7.2457;.699,-3.2158,7.3485;-.174,-1.954,6.4527;-1.3295,-3.7377,6.7796;-.972,-4.193,5.8359;-2.2665,-3.2049,6.5354;-1.6124,-4.8473,7.7913;-2.0887,-4.4468,8.7037;-2.2986,-5.6042,7.37;-.6836,-5.3663,8.099;-3.5998,-1.4062,6.1699;-2.0998,-.1811,7.5409;-1.2642,.5263,7.4602;-6.9383,.3017,7.375;-7.4792,.4658,8.3281;-6.7528,-.7812,7.2763;-7.6112,.6041,6.5524;-5.6189,1.0675,7.3366;-5.1078,.8544,6.3823;-5.793,2.1555,7.3464;-4.6893,.7035,8.4885;-4.5718,-.393,8.549;-5.152,1.0284,9.4466;-3.3178,1.3882,8.3957;-3.1779,2.4458,7.7639;-2.7061,1.2138,9.3223;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725915660752</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">0.005419184792 0.000633914012 0.023069828858 0.008509125545</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">-0.015491209 -0.000882395 0.000090535 0.000202289 0.000256881 0.000377026 0.000566202 0.000969900 0.001016293 0.001289286 0.001926439 0.002585543 0.003182494 0.004121203 0.004907337 0.005395819 0.006125640 0.006756152 0.007414319 0.007862071 0.008982574 0.010344706 0.012015872 0.012560405 0.016187863 0.019879881 0.023418478 0.026185447 0.027319757 0.031428900 0.032595950 0.032936227 0.035542971 0.037279684 0.040830777 0.045946396 0.046325568 0.046867975 0.048737013 0.050637576 0.051261783 0.051429097 0.051902579 0.052265140 0.052900422 0.055801901 0.056651079 0.058871474 0.060015733 0.061200735 0.066133547 0.068178875 0.073079363 0.076070647 0.077306273 0.077775245 0.080872538 0.082879884 0.084328054 0.086726099 0.090395297 0.101112835 0.103754389 0.104020738 0.107665811 0.112710069 0.113973931 0.114107011 0.115971378 0.120790222 0.130568461 0.133815256 0.139026710 0.148053482 0.150536334 0.155507519 0.159880102 0.165801762 0.171468170 0.174282845 0.178082463 0.181529551 0.193555003 0.204697153 0.208973038 0.213678037 0.218197511 0.231190988 0.246485245 0.259921978 0.310123996 0.324244485 0.350826702 0.357995397 0.409266236 0.450164543 0.499322907 0.549098611 0.562532544 0.595501079 0.637607641 0.640936060 0.678788774 0.735115204 0.744465944 0.745540796 0.753880005 0.764986904 0.776249858 0.781589290 0.782907725 0.784960276 0.793284536 0.794665451 0.817045290 0.820895952 0.822920476 0.825846312 0.845452329 0.847439676 0.855514664 0.865344390 0.889290652 0.891123133 0.897932671 0.915614618 0.916897877 0.922694335 0.933865968 0.985620717 1.377327958 1.454733335</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="-2.10842055" y3="1.4885775" z3="2.2577475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.8415687" y3="2.22318418" z3="1.47596917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10639793" y3="1.75717454" z3="2.64375346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.1954245" y3="0.49668489" z3="1.77650753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06776732" y3="1.46256271" z3="3.37664282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.03087239" y3="2.45679554" z3="3.86092203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.06699008" y3="1.295055" z3="2.93334435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.3218153" y3="0.39984696" z3="4.45083157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48466627" y3="0.42150156" z3="5.17192337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.30284676" y3="-0.60557855" z3="3.98552629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63746908" y3="0.5740046" z3="5.21523456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.49225526" y3="0.44199817" z3="4.52933846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.68926834" y3="1.58729781" z3="5.66066339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80813896" y3="-0.45380875" z3="6.33528355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.95547645" y3="-1.25136011" z3="8.57931765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78182423" y3="-1.97236948" z3="8.44169233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.07978486" y3="-0.82539818" z3="9.59957839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61210034" y3="-2.00127636" z3="8.56008212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.58536377" y3="-2.7288664" z3="9.39665732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.20156262" y3="-1.27782896" z3="8.76443051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.29102426" y3="-2.72125113" z3="7.24558004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69276667" y3="-3.22455719" z3="7.34905207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17716215" y3="-1.96381049" z3="6.44881363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.33866584" y3="-3.7416847" z3="6.78598049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.9834254" y3="-4.20415248" z3="5.84484593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.27328439" y3="-3.2061959" z3="6.538903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.62637607" y3="-4.84390398" z3="7.80430543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.10119505" y3="-4.43591439" z3="8.7140732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.31568004" y3="-5.60035183" z3="7.38743878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.69986077" y3="-5.36506432" z3="8.11552529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59672332" y3="-1.40623946" z3="6.16662726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.09716926" y3="-0.1779521" z3="7.53548911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26082906" y3="0.52855481" z3="7.45294865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.93317377" y3="0.28159477" z3="7.38251332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.46772939" y3="0.44624012" z3="8.33676575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.7393031" y3="-0.80326797" z3="7.2796889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.6112273" y3="0.58169666" z3="6.56094563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.61865097" y3="1.05456518" z3="7.33397731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.11348372" y3="0.83571235" z3="6.38291393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.80357797" y3="2.1451294" z3="7.34476764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68443079" y3="0.70223117" z3="8.48591481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.56407932" y3="-0.39199943" z3="8.55729297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14571317" y3="1.0341679" z3="9.44122709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.31502062" y3="1.38997752" z3="8.38557894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18125463" y3="2.44614235" z3="7.74938766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70080663" y3="1.22259271" z3="9.31188504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.1084,1.4886,2.2577;-1.8416,2.2232,1.476;-3.1064,1.7572,2.6438;-2.1954,.4967,1.7765;-1.0678,1.4626,3.3766;-1.0309,2.4568,3.8609;-.067,1.2951,2.9333;-1.3218,.3998,4.4508;-.4847,.4215,5.1719;-1.3028,-.6056,3.9855;-2.6375,.574,5.2152;-3.4923,.442,4.5293;-2.6893,1.5873,5.6607;-2.8081,-.4538,6.3353;-1.9555,-1.2514,8.5793;-2.7818,-1.9724,8.4417;-2.0798,-.8254,9.5996;-.6121,-2.0013,8.5601;-.5854,-2.7289,9.3967;.2016,-1.2778,8.7644;-.291,-2.7213,7.2456;.6928,-3.2246,7.3491;-.1772,-1.9638,6.4488;-1.3387,-3.7417,6.786;-.9834,-4.2042,5.8448;-2.2733,-3.2062,6.5389;-1.6264,-4.8439,7.8043;-2.1012,-4.4359,8.7141;-2.3157,-5.6004,7.3874;-.6999,-5.3651,8.1155;-3.5967,-1.4062,6.1666;-2.0972,-.178,7.5355;-1.2608,.5286,7.4529;-6.9332,.2816,7.3825;-7.4677,.4462,8.3368;-6.7393,-.8033,7.2797;-7.6112,.5817,6.5609;-5.6187,1.0546,7.334;-5.1135,.8357,6.3829;-5.8036,2.1451,7.3448;-4.6844,.7022,8.4859;-4.5641,-.392,8.5573;-5.1457,1.0342,9.4412;-3.315,1.39,8.3856;-3.1813,2.4461,7.7494;-2.7008,1.2226,9.3119;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725914526405</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">0.005500908632 0.000629483877 0.031763717171 0.008510536673</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">-0.015511560 -0.000767472 0.000093934 0.000191734 0.000249897 0.000376178 0.000567413 0.000972490 0.001017782 0.001290147 0.001927138 0.002589454 0.003182572 0.004122268 0.004907602 0.005395934 0.006126157 0.006798384 0.007414889 0.007860857 0.008983046 0.010344839 0.012020429 0.012560698 0.016187840 0.019879875 0.023419403 0.026185470 0.027320848 0.031428929 0.032595929 0.032936300 0.035543520 0.037310237 0.040832060 0.045946428 0.046325651 0.046875127 0.048737220 0.050644523 0.051277612 0.051431424 0.051902937 0.052325142 0.052902550 0.055818570 0.056666067 0.058890658 0.060021162 0.061223440 0.066191130 0.068180582 0.073079506 0.076071000 0.077307038 0.077775039 0.080896943 0.083501954 0.084581825 0.086725067 0.090395373 0.101113142 0.103755143 0.104024441 0.107665792 0.112710181 0.113981102 0.114108113 0.115971712 0.120824432 0.130568437 0.133815415 0.139026348 0.148083642 0.150842454 0.155681155 0.159900673 0.165801302 0.171471412 0.174283105 0.178082418 0.181530068 0.193649698 0.204780359 0.208978425 0.213686660 0.218224301 0.231204571 0.246513846 0.259963158 0.310128322 0.324244193 0.350828065 0.358070333 0.409267997 0.450164576 0.499323366 0.549156444 0.562532770 0.595501162 0.637607812 0.640935866 0.678789381 0.735115151 0.744466099 0.745541143 0.753880237 0.764987080 0.776250334 0.781589896 0.782908479 0.785037973 0.793286071 0.794665664 0.817045285 0.820896066 0.823112670 0.825857123 0.845478154 0.847697393 0.855519875 0.865346172 0.889756390 0.891134426 0.897932776 0.915615144 0.916900931 0.922713700 0.936241079 0.985621798 1.377328591 1.454736458</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="-2.10190223" y3="1.50498865" z3="2.25885776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.83343615" y3="2.24303917" z3="1.4808892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.09966122" y3="1.77304296" z3="2.64553209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.18992937" y3="0.51569725" z3="1.77275371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06239166" y3="1.47211845" z3="3.37842044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.02549487" y3="2.46355822" z3="3.86818307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.06129166" y3="1.30661105" z3="2.9352337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31808214" y3="0.40378189" z3="4.44660422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48342328" y3="0.42381417" z3="5.1705287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.29532644" y3="-0.59940177" z3="3.97672586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63675549" y3="0.57181348" z3="5.20721667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48897203" y3="0.43520246" z3="4.51897804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.69465354" y3="1.58537123" z3="5.65139841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80628712" y3="-0.45505897" z3="6.32848709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.95428151" y3="-1.24710664" z3="8.57496054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78284858" y3="-1.96627699" z3="8.44109133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.07612257" y3="-0.81692055" z3="9.59377542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61326318" y3="-2.00115613" z3="8.55702275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.58764333" y3="-2.72527526" z3="9.39665261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.20286175" y3="-1.27930138" z3="8.75712849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.29629319" y3="-2.72772375" z3="7.24518301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.68595826" y3="-3.23379041" z3="7.34963963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18097317" y3="-1.9740397" z3="6.44503831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.3479606" y3="-3.74655315" z3="6.79125466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.99502986" y3="-4.21491203" z3="5.85218931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.28064016" y3="-3.20866518" z3="6.54210427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.63928581" y3="-4.84269958" z3="7.81507947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.11185379" y3="-4.42848291" z3="8.72322824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.33198749" y3="-5.59832417" z3="7.40229091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.71465833" y3="-5.3661118" z3="8.12819331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59505289" y3="-1.40771341" z3="6.16151563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.09444901" y3="-0.17743584" z3="7.52737501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.25865471" y3="0.5295344" z3="7.44376869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.92965802" y3="0.26215238" z3="7.391729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.46498861" y3="0.42825063" z3="8.34836701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.73328027" y3="-0.81931762" z3="7.30216881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.61231755" y3="0.54993294" z3="6.57092967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.61984372" y3="1.04359532" z3="7.33646936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.11226525" y3="0.82342653" z3="6.38292772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.80744817" y3="2.12987556" z3="7.33456126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.67983516" y3="0.70542658" z3="8.48767597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.55420097" y3="-0.3889053" z3="8.56581029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1386986" y3="1.04241708" z3="9.44330444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.31371743" y3="1.39736085" z3="8.37604359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.1853604" y3="2.44897905" z3="7.73200554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.69256927" y3="1.23563849" z3="9.29859502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.1019,1.505,2.2589;-1.8334,2.243,1.4809;-3.0997,1.773,2.6455;-2.1899,.5157,1.7728;-1.0624,1.4721,3.3784;-1.0255,2.4636,3.8682;-.0613,1.3066,2.9352;-1.3181,.4038,4.4466;-.4834,.4238,5.1705;-1.2953,-.5994,3.9767;-2.6368,.5718,5.2072;-3.489,.4352,4.519;-2.6947,1.5854,5.6514;-2.8063,-.4551,6.3285;-1.9543,-1.2471,8.575;-2.7828,-1.9663,8.4411;-2.0761,-.8169,9.5938;-.6133,-2.0012,8.557;-.5876,-2.7253,9.3967;.2029,-1.2793,8.7571;-.2963,-2.7277,7.2452;.686,-3.2338,7.3496;-.181,-1.974,6.445;-1.348,-3.7466,6.7913;-.995,-4.2149,5.8522;-2.2806,-3.2087,6.5421;-1.6393,-4.8427,7.8151;-2.1119,-4.4285,8.7232;-2.332,-5.5983,7.4023;-.7147,-5.3661,8.1282;-3.5951,-1.4077,6.1615;-2.0944,-.1774,7.5274;-1.2587,.5295,7.4438;-6.9297,.2622,7.3917;-7.465,.4283,8.3484;-6.7333,-.8193,7.3022;-7.6123,.5499,6.5709;-5.6198,1.0436,7.3365;-5.1123,.8234,6.3829;-5.8074,2.1299,7.3346;-4.6798,.7054,8.4877;-4.5542,-.3889,8.5658;-5.1387,1.0424,9.4433;-3.3137,1.3974,8.376;-3.1854,2.449,7.732;-2.6926,1.2356,9.2986;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725912518175</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">0.004974547362 0.000577991646 0.026445866486 0.008511881453</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">-0.015531452 -0.000660214 0.000083569 0.000189075 0.000244177 0.000375794 0.000564091 0.000972168 0.001016823 0.001289428 0.001928866 0.002598328 0.003182757 0.004124214 0.004908605 0.005396859 0.006127767 0.006792740 0.007415821 0.007875016 0.008983657 0.010344947 0.012021245 0.012560727 0.016187897 0.019882224 0.023423944 0.026185497 0.027323013 0.031428991 0.032595936 0.032936396 0.035544040 0.037339100 0.040833349 0.045946499 0.046325796 0.046880584 0.048737377 0.050649422 0.051287979 0.051433534 0.051902948 0.052353066 0.052904877 0.055833879 0.056676319 0.058905285 0.060025378 0.061238133 0.066308979 0.068181149 0.073080635 0.076071224 0.077308061 0.077774852 0.080907380 0.083786337 0.085122262 0.086725202 0.090396463 0.101113190 0.103755379 0.104026701 0.107665743 0.112710489 0.114043370 0.114121605 0.115973618 0.120907309 0.130568646 0.133815613 0.139026238 0.148088465 0.151006413 0.155780302 0.159913130 0.165801193 0.171473584 0.174283430 0.178082628 0.181530443 0.193722774 0.204872446 0.208980561 0.213712194 0.218242302 0.231218856 0.246525898 0.260000816 0.310128604 0.324244222 0.350828083 0.358091455 0.409267835 0.450164625 0.499323556 0.549163131 0.562533228 0.595501187 0.637607850 0.640938606 0.678789307 0.735115110 0.744466074 0.745543806 0.753880426 0.764987131 0.776250423 0.781591106 0.782909456 0.785076236 0.793320539 0.794665816 0.817045316 0.820896389 0.823323117 0.825860281 0.845500739 0.848093434 0.855526529 0.865346082 0.890063411 0.891167630 0.897932695 0.915615743 0.916902403 0.922721709 0.938282855 0.985622312 1.377328999 1.454736693</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="-2.09191885" y3="1.51694541" z3="2.25754755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.82317145" y3="2.25934648" z3="1.48385045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.09251991" y3="1.77899831" z3="2.64088785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.17336714" y3="0.52937675" z3="1.76698435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.05748369" y3="1.48413738" z3="3.38162329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.02745721" y3="2.47364668" z3="3.87562994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05356251" y3="1.3251087" z3="2.94239711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31326832" y3="0.41045096" z3="4.44437685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48247043" y3="0.43244152" z3="5.1726557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.28234544" y3="-0.59091972" z3="3.97090946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.636991" y3="0.5691355" z3="5.19856659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.4851681" y3="0.42582912" z3="4.5065884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70403182" y3="1.5828977" z3="5.64149004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80557198" y3="-0.45625051" z3="6.32137056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.95414157" y3="-1.24333662" z3="8.57004386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.7845963" y3="-1.96082338" z3="8.43903943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.07431811" y3="-0.80946709" z3="9.58747681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61527697" y3="-2.0012437" z3="8.55395655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59110733" y3="-2.72213576" z3="9.39643116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.20313576" y3="-1.28102152" z3="8.75057679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.30164244" y3="-2.73390484" z3="7.24468888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.67935896" y3="-3.24222803" z3="7.35012299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18514626" y3="-1.98365091" z3="6.44146868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.35658137" y3="-3.7516356" z3="6.79581555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.00602319" y3="-4.22445712" z3="5.85809797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.28802807" y3="-3.21210152" z3="6.54560762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.64969529" y3="-4.84321137" z3="7.82397807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.11985287" y3="-4.42446783" z3="8.73127366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.34511267" y3="-5.59829153" z3="7.41478473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.72618766" y3="-5.36818139" z3="8.13774064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59574544" y3="-1.40844378" z3="6.15748547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.09265958" y3="-0.17660419" z3="7.51923096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.2561198" y3="0.52927108" z3="7.43389591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.92889394" y3="0.24885378" z3="7.41038684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.45727705" y3="0.42874545" z3="8.36428719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.72405209" y3="-0.83608585" z3="7.32808636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.61650662" y3="0.52348707" z3="6.58877306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62176228" y3="1.0321336" z3="7.33550696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.12245841" y3="0.80185113" z3="6.38257943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.81515794" y3="2.12065141" z3="7.32869077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.67510985" y3="0.70577455" z3="8.48542635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.54615796" y3="-0.38662182" z3="8.57367089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13090486" y3="1.04948742" z3="9.43975138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.3115872" y3="1.40100617" z3="8.3643546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18912062" y3="2.45001333" z3="7.71470255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.68591195" y3="1.24595079" z3="9.28507797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0919,1.5169,2.2575;-1.8232,2.2593,1.4839;-3.0925,1.779,2.6409;-2.1734,.5294,1.767;-1.0575,1.4841,3.3816;-1.0275,2.4736,3.8756;-.0536,1.3251,2.9424;-1.3133,.4105,4.4444;-.4825,.4324,5.1727;-1.2823,-.5909,3.9709;-2.637,.5691,5.1986;-3.4852,.4258,4.5066;-2.704,1.5829,5.6415;-2.8056,-.4563,6.3214;-1.9541,-1.2433,8.57;-2.7846,-1.9608,8.439;-2.0743,-.8095,9.5875;-.6153,-2.0012,8.554;-.5911,-2.7221,9.3964;.2031,-1.281,8.7506;-.3016,-2.7339,7.2447;.6794,-3.2422,7.3501;-.1851,-1.9837,6.4415;-1.3566,-3.7516,6.7958;-1.006,-4.2245,5.8581;-2.288,-3.2121,6.5456;-1.6497,-4.8432,7.824;-2.1199,-4.4245,8.7313;-2.3451,-5.5983,7.4148;-.7262,-5.3682,8.1377;-3.5957,-1.4084,6.1575;-2.0927,-.1766,7.5192;-1.2561,.5293,7.4339;-6.9289,.2489,7.4104;-7.4573,.4287,8.3643;-6.7241,-.8361,7.3281;-7.6165,.5235,6.5888;-5.6218,1.0321,7.3355;-5.1225,.8019,6.3826;-5.8152,2.1207,7.3287;-4.6751,.7058,8.4854;-4.5462,-.3866,8.5737;-5.1309,1.0495,9.4398;-3.3116,1.401,8.3644;-3.1891,2.45,7.7147;-2.6859,1.246,9.2851;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725906418369</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">0.004800438993 0.000603231579 0.031530584557 0.008503347597</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">-0.015541023 -0.000717880 0.000077699 0.000199490 0.000249639 0.000376961 0.000557945 0.000971977 0.001018623 0.001289184 0.001931305 0.002605443 0.003182936 0.004124690 0.004910378 0.005399920 0.006136552 0.006817023 0.007416246 0.007912318 0.008983699 0.010344931 0.012021797 0.012561171 0.016187960 0.019890043 0.023430311 0.026185518 0.027325553 0.031429060 0.032595962 0.032936457 0.035544315 0.037355353 0.040833736 0.045946501 0.046325950 0.046884054 0.048737465 0.050651381 0.051293281 0.051434921 0.051903245 0.052354009 0.052907275 0.055836667 0.056679567 0.058908656 0.060028078 0.061243468 0.066516820 0.068186119 0.073081061 0.076071528 0.077308863 0.077774733 0.080914367 0.083857319 0.085665814 0.086728542 0.090399741 0.101113533 0.103755326 0.104029111 0.107665867 0.112714571 0.114090088 0.114289433 0.115977842 0.121006158 0.130569357 0.133815629 0.139025817 0.148091160 0.151040811 0.155848804 0.159920252 0.165801098 0.171473908 0.174283680 0.178082889 0.181532087 0.193778619 0.204950275 0.208985157 0.213718547 0.218275754 0.231234144 0.246566606 0.260068983 0.310129094 0.324244721 0.350829857 0.358092350 0.409267980 0.450164665 0.499323651 0.549173530 0.562533550 0.595501250 0.637608029 0.640975087 0.678789449 0.735115352 0.744467283 0.745559525 0.753880553 0.764987167 0.776250459 0.781591381 0.782909889 0.785080764 0.793512464 0.794665768 0.817045278 0.820896507 0.823720420 0.825880752 0.845527138 0.848530049 0.855533404 0.865352355 0.890201527 0.891184971 0.897932726 0.915615827 0.916903385 0.922730445 0.939964848 0.985624636 1.377329258 1.454745933</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="-2.08086489" y3="1.52076293" z3="2.2532083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.8153396" y3="2.26862597" z3="1.4836562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.08808396" y3="1.76866507" z3="2.62879672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.14517264" y3="0.53348965" z3="1.75940954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.05556645" y3="1.49855719" z3="3.3858665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.04117796" y3="2.48767389" z3="3.8814448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.04616003" y3="1.35183693" z3="2.95475602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.30781324" y3="0.42074564" z3="4.44526892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48156581" y3="0.44935722" z3="5.17844438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.26446403" y3="-0.57955351" z3="3.97032937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.6374409" y3="0.5665443" z3="5.19192837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48059206" y3="0.41520495" z3="4.49542733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.71590612" y3="1.58003602" z3="5.63389057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80404751" y3="-0.45875944" z3="6.3153186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.95281582" y3="-1.24200188" z3="8.56560832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78511569" y3="-1.95797731" z3="8.43768303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.07052331" y3="-0.80506635" z3="9.58211723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61565574" y3="-2.0030803" z3="8.54980167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.5919329" y3="-2.72156127" z3="9.39434718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.2047087" y3="-1.28414147" z3="8.74314281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.30557692" y3="-2.74022517" z3="7.24219915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.67464741" y3="-3.25003232" z3="7.34759698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18901752" y3="-1.99252943" z3="6.43659856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.36315115" y3="-3.7573276" z3="6.79804078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.01495756" y3="-4.23357855" z3="5.86119657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.29381446" y3="-3.21659521" z3="6.54759131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.65670284" y3="-4.84539652" z3="7.82981759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.12470302" y3="-4.42323091" z3="8.736598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.35407982" y3="-5.60044098" z3="7.42390645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.73373522" y3="-5.37114418" z3="8.14369418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59412988" y3="-1.41133814" z3="6.15262611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.09056398" y3="-0.17805769" z3="7.51209642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.2550216" y3="0.52889965" z3="7.42668837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.93223088" y3="0.24250762" z3="7.42393722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.45810699" y3="0.43195153" z3="8.38300732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.73959586" y3="-0.84122618" z3="7.35961694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62230939" y3="0.51192576" z3="6.6021917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62285776" y3="1.02166433" z3="7.33717345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.12593657" y3="0.77705932" z3="6.3854707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.81128054" y3="2.10828214" z3="7.3144304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.67288019" y3="0.70923645" z3="8.48721988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.54017592" y3="-0.38223909" z3="8.58436992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1272312" y3="1.06045581" z3="9.43950301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.31179528" y3="1.40634034" z3="8.35686879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.19293949" y3="2.45134399" z3="7.70109951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.68029219" y3="1.25479303" z3="9.27390305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0809,1.5208,2.2532;-1.8153,2.2686,1.4837;-3.0881,1.7687,2.6288;-2.1452,.5335,1.7594;-1.0556,1.4986,3.3859;-1.0412,2.4877,3.8814;-.0462,1.3518,2.9548;-1.3078,.4207,4.4453;-.4816,.4494,5.1784;-1.2645,-.5796,3.9703;-2.6374,.5665,5.1919;-3.4806,.4152,4.4954;-2.7159,1.58,5.6339;-2.804,-.4588,6.3153;-1.9528,-1.242,8.5656;-2.7851,-1.958,8.4377;-2.0705,-.8051,9.5821;-.6157,-2.0031,8.5498;-.5919,-2.7216,9.3943;.2047,-1.2841,8.7431;-.3056,-2.7402,7.2422;.6746,-3.25,7.3476;-.189,-1.9925,6.4366;-1.3632,-3.7573,6.798;-1.015,-4.2336,5.8612;-2.2938,-3.2166,6.5476;-1.6567,-4.8454,7.8298;-2.1247,-4.4232,8.7366;-2.3541,-5.6004,7.4239;-.7337,-5.3711,8.1437;-3.5941,-1.4113,6.1526;-2.0906,-.1781,7.5121;-1.255,.5289,7.4267;-6.9322,.2425,7.4239;-7.4581,.432,8.383;-6.7396,-.8412,7.3596;-7.6223,.5119,6.6022;-5.6229,1.0217,7.3372;-5.1259,.7771,6.3855;-5.8113,2.1083,7.3144;-4.6729,.7092,8.4872;-4.5402,-.3822,8.5844;-5.1272,1.0605,9.4395;-3.3118,1.4063,8.3569;-3.1929,2.4513,7.7011;-2.6803,1.2548,9.2739;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725899292891</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">0.004129980134 0.000633286729 0.035877240962 0.008508883967</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">-0.015547643 -0.000891180 0.000079587 0.000208917 0.000249015 0.000382526 0.000560126 0.000970436 0.001022224 0.001289482 0.001931876 0.002607884 0.003183540 0.004124367 0.004911023 0.005400628 0.006139145 0.006870179 0.007416595 0.007944500 0.008983747 0.010345128 0.012025274 0.012563365 0.016187943 0.019904967 0.023438760 0.026185772 0.027328202 0.031429067 0.032596146 0.032936495 0.035544474 0.037360270 0.040833820 0.045946591 0.046325997 0.046885459 0.048737547 0.050651673 0.051294233 0.051435281 0.051905382 0.052357495 0.052907159 0.055838563 0.056680325 0.058911807 0.060028258 0.061245840 0.066768129 0.068194166 0.073081781 0.076072011 0.077308783 0.077774773 0.080916498 0.083875649 0.086168721 0.086755526 0.090406460 0.101113752 0.103755896 0.104030767 0.107666128 0.112719513 0.114094873 0.114769400 0.115994525 0.121179429 0.130569565 0.133815654 0.139025509 0.148092395 0.151039290 0.155881859 0.159925255 0.165801240 0.171474863 0.174283641 0.178082857 0.181531700 0.193821897 0.205009824 0.208987140 0.213728104 0.218303780 0.231246590 0.246580251 0.260111374 0.310129714 0.324245214 0.350830289 0.358105573 0.409267970 0.450165269 0.499324010 0.549296296 0.562537340 0.595501437 0.637608095 0.641057619 0.678791074 0.735116958 0.744468768 0.745606868 0.753881011 0.764987169 0.776251268 0.781591598 0.782910465 0.785082318 0.794118393 0.794669098 0.817045243 0.820897559 0.824165952 0.825909593 0.845546738 0.849133534 0.855547507 0.865353329 0.890271363 0.891200841 0.897932941 0.915616351 0.916904564 0.922733217 0.941225518 0.985625701 1.377329446 1.454745825</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.07174938" y3="1.51495586" z3="2.24671179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.81206401" y3="2.26721911" z3="1.47947303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.0872779" y3="1.74495335" z3="2.6122249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.11342014" y3="0.52623349" z3="1.75262918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.0569112" y3="1.51146007" z3="3.38934541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.06219619" y3="2.50209197" z3="3.88260709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.04114452" y3="1.37887559" z3="2.96814984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.30295098" y3="0.43269104" z3="4.44918886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48052457" y3="0.47106705" z3="5.18619728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.24677549" y3="-0.56785804" z3="3.97597034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63750898" y3="0.56640398" z3="5.18934833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.47615024" y3="0.4084533" z3="4.4889032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.72607295" y3="1.57911391" z3="5.63127458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80213468" y3="-0.46008813" z3="6.31206444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.95143064" y3="-1.2429499" z3="8.56272605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.7843383" y3="-1.95829625" z3="8.43579936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.06786657" y3="-0.80556797" z3="9.57908892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61504274" y3="-2.00530181" z3="8.54609881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59084485" y3="-2.72280892" z3="9.39145562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.20618224" y3="-1.28689173" z3="8.73749041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.30735539" y3="-2.7442732" z3="7.23901076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.67275803" y3="-3.25444192" z3="7.34360195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.19164234" y3="-1.99764304" z3="6.43231145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.36610396" y3="-3.76134559" z3="6.79767237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.01934256" y3="-4.23926463" z3="5.86115998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.29654231" y3="-3.22014741" z3="6.54740386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.65925074" y3="-4.84769585" z3="7.83137074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.12579421" y3="-4.42385227" z3="8.73812523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.3577332" y3="-5.60276851" z3="7.42741404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.73633398" y3="-5.37377885" z3="8.14487399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59122876" y3="-1.41353923" z3="6.14882454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.08928037" y3="-0.17923249" z3="7.50910421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.25479434" y3="0.52906892" z3="7.42496076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.94082691" y3="0.24950677" z3="7.44103633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.46172255" y3="0.46782877" z3="8.39063595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.75149571" y3="-0.84098484" z3="7.39141632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62839797" y3="0.50696755" z3="6.61427102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62417747" y3="1.01364496" z3="7.33579083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.13320999" y3="0.75198396" z3="6.38490672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.80328454" y3="2.10291418" z3="7.30150866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.67289582" y3="0.70633914" z3="8.48669152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.53820742" y3="-0.3843825" z3="8.58835822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.12721562" y3="1.06030175" z3="9.43840406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.31319256" y3="1.40571106" z3="8.35430542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.19647763" y3="2.450277" z3="7.69772792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.67999838" y3="1.25550653" z3="9.27025398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0717,1.515,2.2467;-1.8121,2.2672,1.4795;-3.0873,1.745,2.6122;-2.1134,.5262,1.7526;-1.0569,1.5115,3.3893;-1.0622,2.5021,3.8826;-.0411,1.3789,2.9681;-1.303,.4327,4.4492;-.4805,.4711,5.1862;-1.2468,-.5679,3.976;-2.6375,.5664,5.1893;-3.4762,.4085,4.4889;-2.7261,1.5791,5.6313;-2.8021,-.4601,6.3121;-1.9514,-1.2429,8.5627;-2.7843,-1.9583,8.4358;-2.0679,-.8056,9.5791;-.615,-2.0053,8.5461;-.5908,-2.7228,9.3915;.2062,-1.2869,8.7375;-.3074,-2.7443,7.239;.6728,-3.2544,7.3436;-.1916,-1.9976,6.4323;-1.3661,-3.7613,6.7977;-1.0193,-4.2393,5.8612;-2.2965,-3.2201,6.5474;-1.6593,-4.8477,7.8314;-2.1258,-4.4239,8.7381;-2.3577,-5.6028,7.4274;-.7363,-5.3738,8.1449;-3.5912,-1.4135,6.1488;-2.0893,-.1792,7.5091;-1.2548,.5291,7.425;-6.9408,.2495,7.441;-7.4617,.4678,8.3906;-6.7515,-.841,7.3914;-7.6284,.507,6.6143;-5.6242,1.0136,7.3358;-5.1332,.752,6.3849;-5.8033,2.1029,7.3015;-4.6729,.7063,8.4867;-4.5382,-.3844,8.5884;-5.1272,1.0603,9.4384;-3.3132,1.4057,8.3543;-3.1965,2.4503,7.6977;-2.68,1.2555,9.2703;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725896085336</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">0.003484559142 0.000656365321 0.031422687780 0.008514118515</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">-0.015551839 -0.000939858 0.000082943 0.000207561 0.000241308 0.000384453 0.000569766 0.000969894 0.001019273 0.001289470 0.001931784 0.002608285 0.003184073 0.004124590 0.004911373 0.005400672 0.006140991 0.006904513 0.007416953 0.007960030 0.008984715 0.010345668 0.012035124 0.012566523 0.016187935 0.019919043 0.023444747 0.026185784 0.027329899 0.031429064 0.032596299 0.032936502 0.035544479 0.037363377 0.040833911 0.045946527 0.046326026 0.046893276 0.048737978 0.050651807 0.051294737 0.051435392 0.051908942 0.052374314 0.052907153 0.055838249 0.056680757 0.058913332 0.060028493 0.061247269 0.066993772 0.068198866 0.073083052 0.076072161 0.077309504 0.077775160 0.080917093 0.083893861 0.086440863 0.086800634 0.090411275 0.101113826 0.103757370 0.104031701 0.107666408 0.112722882 0.114096547 0.115489794 0.116081994 0.121392619 0.130569636 0.133815711 0.139025247 0.148095360 0.151080038 0.155904379 0.159929112 0.165803524 0.171474670 0.174283491 0.178083005 0.181532001 0.193948460 0.205098749 0.208991454 0.213755270 0.218318026 0.231285235 0.246595296 0.260214807 0.310131125 0.324247894 0.350831216 0.358109244 0.409268070 0.450166641 0.499325245 0.549413985 0.562539033 0.595502484 0.637608103 0.641161712 0.678791505 0.735117506 0.744470204 0.745633019 0.753881103 0.764987173 0.776251791 0.781592549 0.782910729 0.785126277 0.794652859 0.795114615 0.817045218 0.820898164 0.824874649 0.825988669 0.845561367 0.849902823 0.855570468 0.865354546 0.890276313 0.891210444 0.897934168 0.915616342 0.916906715 0.922735371 0.941994429 0.985626324 1.377329554 1.454745899</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">45</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.06688141" y3="1.50094979" z3="2.23971972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.81418114" y3="2.25403872" z3="1.47100374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.08914185" y3="1.71521042" z3="2.59611939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.08779917" y3="0.50931752" z3="1.74994682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06070481" y3="1.51967049" z3="3.39013136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.08392087" y3="2.51328829" z3="3.87701711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.04004821" y3="1.39909903" z3="2.97725979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.29903236" y3="0.44398863" z3="4.45492974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.47863929" y3="0.49336204" z3="5.19351906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.23271692" y3="-0.55822169" z3="3.98662798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.6361774" y3="0.56940435" z3="5.1916423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.47215727" y3="0.40834885" z3="4.48885642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.73069027" y3="1.58100739" z3="5.63465862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.79929776" y3="-0.45983109" z3="6.31221237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.94918437" y3="-1.24633664" z3="8.56192257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78201998" y3="-1.96164112" z3="8.43409854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.06544003" y3="-0.81045401" z3="9.57900109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61255083" y3="-2.00839301" z3="8.5439043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.58759749" y3="-2.72667651" z3="9.38856355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.20857616" y3="-1.28991906" z3="8.73542898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.30552187" y3="-2.74604187" z3="7.23594626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.67478609" y3="-3.2561046" z3="7.33937991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.19058395" y3="-1.99859605" z3="6.42992604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.36442858" y3="-3.76286997" z3="6.79448453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.01806109" y3="-4.2402998" z3="5.85759023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.29491496" y3="-3.22140812" z3="6.54484555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.65708808" y3="-4.84972204" z3="7.82774778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.12341871" y3="-4.42638642" z3="8.73481392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.35556301" y3="-5.60469615" z3="7.42367689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.73399476" y3="-5.37580248" z3="8.14076525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5872733" y3="-1.4139886" z3="6.14631739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.08728706" y3="-0.18122273" z3="7.50985886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.25467078" y3="0.52959585" z3="7.42890075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.94984263" y3="0.26336342" z3="7.44602149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47155423" y3="0.49585492" z3="8.39847652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.7829184" y3="-0.82650202" z3="7.41799985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63455351" y3="0.52088961" z3="6.61637486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62349555" y3="1.00989295" z3="7.33328499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.13729149" y3="0.72857316" z3="6.38686974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78911063" y3="2.10077476" z3="7.28733044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.67581408" y3="0.70397596" z3="8.48678119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.5414591" y3="-0.38651784" z3="8.59007749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13274927" y3="1.05976037" z3="9.43607479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.3161264" y3="1.40331935" z3="8.3585733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.1976728" y3="2.44915421" z3="7.70492969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.68375539" y3="1.24924796" z3="9.27427708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0669,1.5009,2.2397;-1.8142,2.254,1.471;-3.0891,1.7152,2.5961;-2.0878,.5093,1.7499;-1.0607,1.5197,3.3901;-1.0839,2.5133,3.877;-.04,1.3991,2.9773;-1.299,.444,4.4549;-.4786,.4934,5.1935;-1.2327,-.5582,3.9866;-2.6362,.5694,5.1916;-3.4722,.4083,4.4889;-2.7307,1.581,5.6347;-2.7993,-.4598,6.3122;-1.9492,-1.2463,8.5619;-2.782,-1.9616,8.4341;-2.0654,-.8105,9.579;-.6126,-2.0084,8.5439;-.5876,-2.7267,9.3886;.2086,-1.2899,8.7354;-.3055,-2.746,7.2359;.6748,-3.2561,7.3394;-.1906,-1.9986,6.4299;-1.3644,-3.7629,6.7945;-1.0181,-4.2403,5.8576;-2.2949,-3.2214,6.5448;-1.6571,-4.8497,7.8277;-2.1234,-4.4264,8.7348;-2.3556,-5.6047,7.4237;-.734,-5.3758,8.1408;-3.5873,-1.414,6.1463;-2.0873,-.1812,7.5099;-1.2547,.5296,7.4289;-6.9498,.2634,7.446;-7.4716,.4959,8.3985;-6.7829,-.8265,7.418;-7.6346,.5209,6.6164;-5.6235,1.0099,7.3333;-5.1373,.7286,6.3869;-5.7891,2.1008,7.2873;-4.6758,.704,8.4868;-4.5415,-.3865,8.5901;-5.1327,1.0598,9.4361;-3.3161,1.4033,8.3586;-3.1977,2.4492,7.7049;-2.6838,1.2492,9.2743;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725898705930</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">0.004249778443 0.000656436445 0.041152387050 0.008507912706</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">-0.015554822 -0.000804229 0.000102161 0.000200417 0.000230574 0.000382651 0.000568680 0.000969249 0.001018130 0.001290217 0.001931517 0.002608139 0.003184694 0.004124525 0.004911202 0.005401199 0.006141331 0.006905555 0.007417788 0.007957831 0.008986244 0.010345913 0.012040908 0.012568451 0.016187977 0.019927350 0.023447572 0.026185826 0.027330354 0.031429085 0.032596291 0.032936703 0.035544481 0.037363053 0.040833923 0.045946523 0.046326165 0.046897251 0.048738653 0.050652024 0.051295077 0.051435488 0.051910044 0.052405164 0.052907638 0.055838163 0.056680826 0.058914059 0.060029205 0.061248274 0.067192176 0.068209721 0.073082605 0.076072686 0.077309446 0.077775304 0.080920271 0.083908395 0.086578111 0.086854657 0.090415385 0.101113956 0.103758475 0.104031623 0.107666750 0.112729261 0.114096718 0.115837942 0.116527205 0.121588059 0.130569774 0.133815734 0.139025197 0.148097847 0.151267300 0.155937835 0.159931266 0.165803520 0.171475002 0.174283304 0.178083008 0.181533048 0.194058013 0.205113150 0.208991512 0.213751169 0.218336816 0.231282328 0.246608499 0.260228084 0.310132197 0.324248516 0.350831305 0.358165416 0.409270891 0.450167536 0.499326129 0.549669619 0.562542408 0.595502697 0.637608731 0.641248110 0.678791500 0.735119232 0.744473879 0.745696015 0.753881358 0.764987189 0.776252024 0.781593222 0.782911138 0.785167766 0.794659810 0.796540222 0.817045307 0.820899355 0.825363227 0.826263092 0.845578247 0.850531470 0.855584899 0.865369196 0.890339283 0.891222331 0.897934820 0.915616788 0.916907040 0.922738366 0.942437428 0.985626353 1.377331428 1.454746124</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">46</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.06711061" y3="1.48207895" z3="2.23470372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.81945829" y3="2.23124991" z3="1.46055249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.09251053" y3="1.68871472" z3="2.58545845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.07621678" y3="0.48650414" z3="1.75321998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06540427" y3="1.52015205" z3="3.38848939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.09937517" y3="2.51753659" z3="3.86662176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.04256833" y3="1.40559898" z3="2.97997945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.29723298" y3="0.45112134" z3="4.46154813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.477137" y3="0.51038159" z3="5.19972075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.2254023" y3="-0.55392702" z3="4.00034221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.6347454" y3="0.57391044" z3="5.1977203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.47005585" y3="0.41314998" z3="4.49414533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.73055756" y3="1.58442408" z3="5.642669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.79712861" y3="-0.45864228" z3="6.31535254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.94881627" y3="-1.25064656" z3="8.56365908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78045771" y3="-1.96681637" z3="8.43289213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.06640084" y3="-0.8183076" z3="9.58210219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61094628" y3="-2.0106396" z3="8.54414424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.58550833" y3="-2.73158777" z3="9.38652408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.20890139" y3="-1.29152398" z3="8.73862478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.30146891" y3="-2.74369641" z3="7.23417891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.67963538" y3="-3.25231727" z3="7.33703185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18705329" y3="-1.99359829" z3="6.4305365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.35801829" y3="-3.76105703" z3="6.78853286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.00975893" y3="-4.23505986" z3="5.8506476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.28912774" y3="-3.22044568" z3="6.53944849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.64989849" y3="-4.85147844" z3="7.81821029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.11787881" y3="-4.43164392" z3="8.72602632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.34668653" y3="-5.60636692" z3="7.41114871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.72626517" y3="-5.37697149" z3="8.13065072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.58227314" y3="-1.41424962" z3="6.14501169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.08774381" y3="-0.1822203" z3="7.51501316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.25644111" y3="0.53053833" z3="7.43748397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.96210392" y3="0.28332967" z3="7.45016015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47938501" y3="0.53700731" z3="8.39342086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.80569049" y3="-0.81296124" z3="7.42625657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63962777" y3="0.54265905" z3="6.61544878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62485066" y3="1.00975815" z3="7.33276744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.13976763" y3="0.71737606" z3="6.38728119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77384882" y3="2.10167254" z3="7.27806062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68087369" y3="0.69963948" z3="8.4883983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.54729686" y3="-0.39142217" z3="8.58904712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14017732" y3="1.05321481" z3="9.43794452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.31997078" y3="1.3985435" z3="8.36631037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.19874328" y3="2.44680153" z3="7.71698945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.69052203" y3="1.24067284" z3="9.28341176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0671,1.4821,2.2347;-1.8195,2.2312,1.4606;-3.0925,1.6887,2.5855;-2.0762,.4865,1.7532;-1.0654,1.5202,3.3885;-1.0994,2.5175,3.8666;-.0426,1.4056,2.98;-1.2972,.4511,4.4615;-.4771,.5104,5.1997;-1.2254,-.5539,4.0003;-2.6347,.5739,5.1977;-3.4701,.4131,4.4941;-2.7306,1.5844,5.6427;-2.7971,-.4586,6.3154;-1.9488,-1.2506,8.5637;-2.7805,-1.9668,8.4329;-2.0664,-.8183,9.5821;-.6109,-2.0106,8.5441;-.5855,-2.7316,9.3865;.2089,-1.2915,8.7386;-.3015,-2.7437,7.2342;.6796,-3.2523,7.337;-.1871,-1.9936,6.4305;-1.358,-3.7611,6.7885;-1.0098,-4.2351,5.8506;-2.2891,-3.2204,6.5394;-1.6499,-4.8515,7.8182;-2.1179,-4.4316,8.726;-2.3467,-5.6064,7.4111;-.7263,-5.377,8.1307;-3.5823,-1.4142,6.145;-2.0877,-.1822,7.515;-1.2564,.5305,7.4375;-6.9621,.2833,7.4502;-7.4794,.537,8.3934;-6.8057,-.813,7.4263;-7.6396,.5427,6.6154;-5.6249,1.0098,7.3328;-5.1398,.7174,6.3873;-5.7738,2.1017,7.2781;-4.6809,.6996,8.4884;-4.5473,-.3914,8.589;-5.1402,1.0532,9.4379;-3.32,1.3985,8.3663;-3.1987,2.4468,7.717;-2.6905,1.2407,9.2834;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725905580104</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">0.003669025705 0.000575712635 0.025682496311 0.008515819506</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">-0.015557663 -0.000630161 0.000131929 0.000198898 0.000233217 0.000378572 0.000567118 0.000969088 0.001017969 0.001290298 0.001931302 0.002607446 0.003185294 0.004125290 0.004911116 0.005401533 0.006142035 0.006905261 0.007418782 0.007960142 0.008987619 0.010346106 0.012042488 0.012570842 0.016187967 0.019930047 0.023447403 0.026185911 0.027330340 0.031429149 0.032596315 0.032936738 0.035544652 0.037367305 0.040834018 0.045946481 0.046326237 0.046905185 0.048739031 0.050652287 0.051295858 0.051435613 0.051911418 0.052432038 0.052907754 0.055838625 0.056681171 0.058914898 0.060028831 0.061248874 0.067269643 0.068217054 0.073082639 0.076072702 0.077309457 0.077775541 0.080920194 0.083915459 0.086607468 0.086877796 0.090415849 0.101113986 0.103759914 0.104031660 0.107667013 0.112731578 0.114096855 0.115893959 0.117169045 0.121760713 0.130570479 0.133815747 0.139025451 0.148098766 0.151514898 0.155989753 0.159936696 0.165804380 0.171475145 0.174283361 0.178083032 0.181532853 0.194279626 0.205146476 0.208992221 0.213757166 0.218348035 0.231285841 0.246620340 0.260282841 0.310133272 0.324248414 0.350831430 0.358165825 0.409270731 0.450167412 0.499326204 0.549773417 0.562546295 0.595502704 0.637608705 0.641321488 0.678792891 0.735119778 0.744474026 0.745714673 0.753881385 0.764987204 0.776252008 0.781594778 0.782912410 0.785256907 0.794660196 0.797788022 0.817045366 0.820900562 0.825594799 0.826803671 0.845586442 0.851259743 0.855615488 0.865370254 0.890340939 0.891222926 0.897936358 0.915616895 0.916907640 0.922739501 0.942561174 0.985626523 1.377332317 1.454746412</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">47</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.07079102" y3="1.46340101" z3="2.23273478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.82444293" y3="2.20669875" z3="1.45246278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.09640764" y3="1.67086248" z3="2.58186286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.0781798" y3="0.46410654" z3="1.75932799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06924683" y3="1.51227168" z3="3.38601777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.10530694" y3="2.51292156" z3="3.85682795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.04638527" y3="1.39717077" z3="2.97797042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.29846806" y3="0.45028309" z3="4.46665304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.47742044" y3="0.51492489" z3="5.20327512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.22657502" y3="-0.55759597" z3="4.01170951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63487549" y3="0.57623161" z3="5.20429356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.47136216" y3="0.41813913" z3="4.50148148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.72762652" y3="1.58658662" z3="5.65018096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.79818112" y3="-0.45806832" z3="6.32017235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.95082848" y3="-1.2560045" z3="8.56637951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.7801227" y3="-1.9739291" z3="8.43051257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.07281956" y3="-0.82750277" z3="9.58594786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61074817" y3="-2.01209128" z3="8.54831254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.58627582" y3="-2.73715251" z3="9.38719075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.20627628" y3="-1.29157446" z3="8.7493196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.29449952" y3="-2.73750897" z3="7.23570511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.68767066" y3="-3.24396674" z3="7.33927751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17946438" y3="-1.98286564" z3="6.43644906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.34669085" y3="-3.75544752" z3="6.7810787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.99432715" y3="-4.22294565" z3="5.84141215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.2789616" y3="-3.21647347" z3="6.5325964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.63796907" y3="-4.85268801" z3="7.8036527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.10954729" y3="-4.43944461" z3="8.71268729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.33144297" y3="-5.60732339" z3="7.39043123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.71348866" y3="-5.37716056" z3="8.11542361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.58333454" y3="-1.41343256" z3="6.14712318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.08903804" y3="-0.1848848" z3="7.52044671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.25855046" y3="0.52906974" z3="7.44568155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.9681542" y3="0.30406562" z3="7.44498568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48868995" y3="0.55823555" z3="8.39081329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.82596863" y3="-0.78987429" z3="7.42768259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.64297449" y3="0.56834155" z3="6.60981181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62440308" y3="1.01809146" z3="7.33113312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.14272261" y3="0.72021434" z3="6.38787008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76509734" y3="2.11255637" z3="7.27937325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68584998" y3="0.69822336" z3="8.48853924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.55607301" y3="-0.3936515" z3="8.58415356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14750417" y3="1.04856271" z3="9.43779581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32306966" y3="1.39482606" z3="8.37553966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.19693555" y3="2.44576927" z3="7.73174591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.69709459" y3="1.23048868" z3="9.29384564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0708,1.4634,2.2327;-1.8244,2.2067,1.4525;-3.0964,1.6709,2.5819;-2.0782,.4641,1.7593;-1.0692,1.5123,3.386;-1.1053,2.5129,3.8568;-.0464,1.3972,2.978;-1.2985,.4503,4.4667;-.4774,.5149,5.2033;-1.2266,-.5576,4.0117;-2.6349,.5762,5.2043;-3.4714,.4181,4.5015;-2.7276,1.5866,5.6502;-2.7982,-.4581,6.3202;-1.9508,-1.256,8.5664;-2.7801,-1.9739,8.4305;-2.0728,-.8275,9.5859;-.6107,-2.0121,8.5483;-.5863,-2.7372,9.3872;.2063,-1.2916,8.7493;-.2945,-2.7375,7.2357;.6877,-3.244,7.3393;-.1795,-1.9829,6.4364;-1.3467,-3.7554,6.7811;-.9943,-4.2229,5.8414;-2.279,-3.2165,6.5326;-1.638,-4.8527,7.8037;-2.1095,-4.4394,8.7127;-2.3314,-5.6073,7.3904;-.7135,-5.3772,8.1154;-3.5833,-1.4134,6.1471;-2.089,-.1849,7.5204;-1.2586,.5291,7.4457;-6.9682,.3041,7.445;-7.4887,.5582,8.3908;-6.826,-.7899,7.4277;-7.643,.5683,6.6098;-5.6244,1.0181,7.3311;-5.1427,.7202,6.3879;-5.7651,2.1126,7.2794;-4.6858,.6982,8.4885;-4.5561,-.3937,8.5842;-5.1475,1.0486,9.4378;-3.3231,1.3948,8.3755;-3.1969,2.4458,7.7317;-2.6971,1.2305,9.2938;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725914833621</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">0.003366455679 0.000469775944 0.024902992828 0.008512184559</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">-0.015560866 -0.000447328 0.000107372 0.000204392 0.000270428 0.000377900 0.000574845 0.000969218 0.001017679 0.001290464 0.001931066 0.002605687 0.003185340 0.004125214 0.004911290 0.005402011 0.006142517 0.006912146 0.007420347 0.007962963 0.008987827 0.010346121 0.012042810 0.012571647 0.016187973 0.019931578 0.023447445 0.026185914 0.027330471 0.031429232 0.032596499 0.032936761 0.035544799 0.037371231 0.040834144 0.045946605 0.046326220 0.046916480 0.048739384 0.050652390 0.051296263 0.051435708 0.051913806 0.052449245 0.052907144 0.055839512 0.056681406 0.058915092 0.060028211 0.061249944 0.067301647 0.068218311 0.073083053 0.076072919 0.077310146 0.077775749 0.080920110 0.083924449 0.086620337 0.086880765 0.090415710 0.101114188 0.103760824 0.104031705 0.107667138 0.112731955 0.114097071 0.115907389 0.117620930 0.121887572 0.130571040 0.133815760 0.139025972 0.148104734 0.151758295 0.156032946 0.159941388 0.165807551 0.171475608 0.174283522 0.178083294 0.181533190 0.194473761 0.205162958 0.208992524 0.213764483 0.218348878 0.231288741 0.246619620 0.260298376 0.310133506 0.324248397 0.350832390 0.358169710 0.409270834 0.450167524 0.499326741 0.549873633 0.562546730 0.595503160 0.637608800 0.641354382 0.678792946 0.735120209 0.744474662 0.745727000 0.753881411 0.764987235 0.776252162 0.781594787 0.782912705 0.785332708 0.794660340 0.798900787 0.817045509 0.820900675 0.825668563 0.827309311 0.845590171 0.851693104 0.855636297 0.865370201 0.890346697 0.891229518 0.897936907 0.915617100 0.916907671 0.922739899 0.942570250 0.985627407 1.377332429 1.454749869</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">48</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.07474877" y3="1.45139907" z3="2.23386031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.82539758" y3="2.19025442" z3="1.45035859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.09825412" y3="1.66663578" z3="2.58468512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.08960789" y3="0.450512" z3="1.76409816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.07026568" y3="1.4980344" z3="3.38446754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.09969117" y3="2.50009282" z3="3.85258432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.04902672" y3="1.3762069" z3="2.9741844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.30271941" y3="0.44023883" z3="4.46838996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.47972757" y3="0.50237162" z3="5.20298851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.23724333" y3="-0.56913534" z3="4.01587409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63679603" y3="0.57475333" z3="5.20891634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.47571049" y3="0.42121476" z3="4.50792353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.72280138" y3="1.58569506" z3="5.65480243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80267143" y3="-0.45912113" z3="6.32472043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.95621757" y3="-1.26017976" z3="8.56968614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.782623" y3="-1.9804885" z3="8.42859225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.08363482" y3="-0.83479176" z3="9.58999814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.613281" y3="-2.01143188" z3="8.55488032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59081024" y3="-2.74095273" z3="9.38996645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.20018502" y3="-1.28918315" z3="8.76430466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28712666" y3="-2.72835958" z3="7.23994776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69615591" y3="-3.23211475" z3="7.34616638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17006357" y3="-1.96877142" z3="6.44566585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.33314105" y3="-3.74732827" z3="6.77346927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.97483147" y3="-4.20644432" z3="5.83188481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.26696112" y3="-3.21096464" z3="6.52512415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.62374541" y3="-4.85323882" z3="7.78691627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.1005195" y3="-4.44859472" z3="8.69712864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.31240407" y3="-5.60777713" z3="7.36552824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.69820658" y3="-5.37601733" z3="8.09836964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.58821146" y3="-1.41378485" z3="6.15069375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.09380321" y3="-0.18724003" z3="7.5254635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26234055" y3="0.52560232" z3="7.45095297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.97479537" y3="0.31969718" z3="7.44392791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49056891" y3="0.57474053" z3="8.3880809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.83562742" y3="-0.77740333" z3="7.41583405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.64704893" y3="0.59317556" z3="6.60924505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62735883" y3="1.02790339" z3="7.33369294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.14393899" y3="0.73328536" z3="6.38830828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76091457" y3="2.12162894" z3="7.28336095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69048849" y3="0.70069369" z3="8.49037668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.56405751" y3="-0.39226907" z3="8.58140929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15172016" y3="1.04875956" z3="9.44096258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32510461" y3="1.39306083" z3="8.38078678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.19447381" y3="2.44480373" z3="7.73910444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.7016293" y3="1.22528862" z3="9.30020549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0747,1.4514,2.2339;-1.8254,2.1903,1.4504;-3.0983,1.6666,2.5847;-2.0896,.4505,1.7641;-1.0703,1.498,3.3845;-1.0997,2.5001,3.8526;-.049,1.3762,2.9742;-1.3027,.4402,4.4684;-.4797,.5024,5.203;-1.2372,-.5691,4.0159;-2.6368,.5748,5.2089;-3.4757,.4212,4.5079;-2.7228,1.5857,5.6548;-2.8027,-.4591,6.3247;-1.9562,-1.2602,8.5697;-2.7826,-1.9805,8.4286;-2.0836,-.8348,9.59;-.6133,-2.0114,8.5549;-.5908,-2.741,9.39;.2002,-1.2892,8.7643;-.2871,-2.7284,7.2399;.6962,-3.2321,7.3462;-.1701,-1.9688,6.4457;-1.3331,-3.7473,6.7735;-.9748,-4.2064,5.8319;-2.267,-3.211,6.5251;-1.6237,-4.8532,7.7869;-2.1005,-4.4486,8.6971;-2.3124,-5.6078,7.3655;-.6982,-5.376,8.0984;-3.5882,-1.4138,6.1507;-2.0938,-.1872,7.5255;-1.2623,.5256,7.451;-6.9748,.3197,7.4439;-7.4906,.5747,8.3881;-6.8356,-.7774,7.4158;-7.647,.5932,6.6092;-5.6274,1.0279,7.3337;-5.1439,.7333,6.3883;-5.7609,2.1216,7.2834;-4.6905,.7007,8.4904;-4.5641,-.3923,8.5814;-5.1517,1.0488,9.441;-3.3251,1.3931,8.3808;-3.1945,2.4448,7.7391;-2.7016,1.2253,9.3002;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725923259791</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">0.002844195321 0.000394708394 0.028824578723 0.008512954790</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">-0.015562053 -0.000262103 0.000087798 0.000206603 0.000275004 0.000378051 0.000573802 0.000969245 0.001017445 0.001290505 0.001930655 0.002605066 0.003184915 0.004126978 0.004911574 0.005402422 0.006142700 0.006921678 0.007419671 0.007966132 0.008987858 0.010346126 0.012042663 0.012571630 0.016188047 0.019931566 0.023447473 0.026185926 0.027330605 0.031429293 0.032596484 0.032936839 0.035544817 0.037374786 0.040834347 0.045946803 0.046326249 0.046925748 0.048739580 0.050652443 0.051296566 0.051435749 0.051914609 0.052463998 0.052907608 0.055840326 0.056681995 0.058915760 0.060028522 0.061250535 0.067322833 0.068219819 0.073083755 0.076073142 0.077310680 0.077775867 0.080920599 0.083929300 0.086624446 0.086880262 0.090415613 0.101114276 0.103761548 0.104032552 0.107667328 0.112732953 0.114097152 0.115912862 0.117892731 0.121952305 0.130571244 0.133815772 0.139026524 0.148107515 0.151969493 0.156077924 0.159945119 0.165808287 0.171476372 0.174283854 0.178083422 0.181534276 0.194596420 0.205164950 0.208993222 0.213767640 0.218350201 0.231288740 0.246622567 0.260304374 0.310133404 0.324248455 0.350832408 0.358175641 0.409271024 0.450167803 0.499327504 0.549950825 0.562547068 0.595503459 0.637609500 0.641378616 0.678793085 0.735120579 0.744476254 0.745740657 0.753881429 0.764987246 0.776252255 0.781595008 0.782913050 0.785391044 0.794660888 0.799707450 0.817045605 0.820900991 0.825692351 0.827741848 0.845594900 0.851922106 0.855648202 0.865371894 0.890360566 0.891231973 0.897937018 0.915617376 0.916907727 0.922740333 0.942570355 0.985627638 1.377333959 1.454749739</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">49</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.07851023" y3="1.44612356" z3="2.23651658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.8234286" y3="2.18157497" z3="1.45168181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.09777668" y3="1.67428981" z3="2.59185414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.10797003" y3="0.44523964" z3="1.76725719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.0683238" y3="1.48079682" z3="3.38261966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.08423363" y3="2.48306542" z3="3.85116147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05021582" y3="1.34738232" z3="2.96791948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.30800911" y3="0.42528939" z3="4.46710978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48250224" y3="0.47966362" z3="5.19961904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.25333166" y3="-0.58479914" z3="4.01465287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63889292" y3="0.57185728" z3="5.21119728">
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a13" x3="-2.71591056" y3="1.58390556" z3="5.65613375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80843441" y3="-0.46032233" z3="6.32798868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.96320394" y3="-1.26312399" z3="8.57225848">
                           <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="-2.09697926" y3="-0.83999239" z3="9.59270555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61762025" y3="-2.00955302" z3="8.56238148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59772169" y3="-2.74317877" z3="9.39391375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.19196174" y3="-1.28548856" z3="8.78047949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28087214" y3="-2.71825148" z3="7.24564678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.32063962" y3="-3.73797198" z3="6.76691633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.95601673" y3="-4.18890646" z3="5.82376541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.25578078" y3="-3.20410336" z3="6.51813781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61132177" y3="-4.85227556" z3="7.77114395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09388251" y3="-4.45599342" z3="8.68198596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.2948928" y3="-5.6066952" z3="7.34132222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68501414" y3="-5.37335578" z3="8.08303391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59565408" y3="-1.41368157" z3="6.15403311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.09893765" y3="-0.18949716" z3="7.52856949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26621135" y3="0.5218575" z3="7.45368734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.9748634" y3="0.32885482" z3="7.44029792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49420546" y3="0.57544389" z3="8.3880853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.8366355" y3="-0.76593318" z3="7.40948182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.64756352" y3="0.60520666" z3="6.60740943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.6277506" y3="1.03776675" z3="7.33519615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.14510444" y3="0.74644858" z3="6.38997434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76299681" y3="2.13320138" z3="7.29241781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69310134" y3="0.70459639" z3="8.49213625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57009757" y3="-0.38872999" z3="8.58121881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15414936" y3="1.05199591" z3="9.4428914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32597536" y3="1.39375295" z3="8.38471928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.19221846" y3="2.44568357" z3="7.74412724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.7034115" y3="1.22328598" z3="9.30422994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0785,1.4461,2.2365;-1.8234,2.1816,1.4517;-3.0978,1.6743,2.5919;-2.108,.4452,1.7673;-1.0683,1.4808,3.3826;-1.0842,2.4831,3.8512;-.0502,1.3474,2.9679;-1.308,.4253,4.4671;-.4825,.4797,5.1996;-1.2533,-.5848,4.0147;-2.6389,.5719,5.2112;-3.4809,.4241,4.5127;-2.7159,1.5839,5.6561;-2.8084,-.4603,6.328;-1.9632,-1.2631,8.5723;-2.7866,-1.9858,8.4259;-2.097,-.84,9.5927;-.6176,-2.0096,8.5624;-.5977,-2.7432,9.3939;.192,-1.2855,8.7805;-.2809,-2.7183,7.2456;.7034,-3.2195,7.3551;-.1614,-1.9539,6.4564;-1.3206,-3.738,6.7669;-.956,-4.1889,5.8238;-2.2558,-3.2041,6.5181;-1.6113,-4.8523,7.7711;-2.0939,-4.456,8.682;-2.2949,-5.6067,7.3413;-.685,-5.3734,8.083;-3.5957,-1.4137,6.154;-2.0989,-.1895,7.5286;-1.2662,.5219,7.4537;-6.9749,.3289,7.4403;-7.4942,.5754,8.3881;-6.8366,-.7659,7.4095;-7.6476,.6052,6.6074;-5.6278,1.0378,7.3352;-5.1451,.7464,6.39;-5.763,2.1332,7.2924;-4.6931,.7046,8.4921;-4.5701,-.3887,8.5812;-5.1541,1.052,9.4429;-3.326,1.3938,8.3847;-3.1922,2.4457,7.7441;-2.7034,1.2233,9.3042;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725929770111</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">0.002268948819 0.000315401015 0.030187778229 0.008511011267</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">-0.015562262 -0.000142910 0.000069589 0.000218932 0.000252501 0.000383807 0.000571057 0.000968278 0.001016761 0.001290809 0.001915190 0.002541555 0.003180808 0.004125620 0.004910356 0.005400822 0.006142877 0.006912143 0.007414524 0.007971904 0.008986811 0.010346241 0.012038063 0.012572284 0.016188075 0.019932628 0.023447808 0.026185897 0.027331452 0.031429426 0.032596506 0.032936884 0.035544958 0.037385002 0.040834717 0.045947067 0.046326259 0.046936729 0.048739636 0.050652457 0.051296570 0.051435812 0.051914890 0.052470586 0.052906035 0.055840710 0.056679892 0.058915974 0.060025760 0.061248048 0.067328225 0.068219802 0.073084201 0.076073099 0.077310824 0.077775853 0.080920546 0.083928639 0.086622308 0.086873438 0.090415451 0.101114131 0.103761875 0.104032215 0.107667421 0.112733643 0.114097138 0.115916462 0.118085392 0.122003685 0.130571939 0.133815757 0.139026639 0.148107583 0.152136512 0.156127707 0.159949308 0.165808127 0.171476055 0.174284112 0.178083399 0.181534709 0.194727980 0.205153047 0.208992574 0.213755374 0.218349461 0.231283364 0.246620223 0.260280840 0.310131289 0.324248533 0.350831498 0.358167541 0.409270497 0.450167876 0.499327462 0.549994009 0.562548199 0.595503547 0.637609537 0.641398394 0.678793256 0.735120867 0.744476253 0.745746842 0.753881442 0.764987308 0.776252222 0.781595559 0.782913227 0.785413611 0.794661127 0.800286987 0.817045592 0.820899935 0.825703296 0.828041375 0.845597324 0.852112156 0.855656077 0.865370597 0.890337194 0.891227578 0.897937711 0.915617881 0.916907297 0.922738924 0.942567114 0.985627501 1.377332646 1.454749511</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">50</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.08114183" y3="1.43978601" z3="2.23803482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.82036033" y3="2.17141777" z3="1.45145749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.09604388" y3="1.68102237" z3="2.59763064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.12518447" y3="0.43877852" z3="1.76975798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.0654237" y3="1.46294839" z3="3.37977871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.06737708" y3="2.46572634" z3="3.84791774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05062413" y3="1.31719454" z3="2.96083099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31276333" y3="0.41070891" z3="4.46575701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.4846635" y3="0.4573649" z3="5.1960446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.26952299" y3="-0.60036446" z3="4.0140916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64014991" y3="0.57060588" z3="5.2134814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48539211" y3="0.4294591" z3="4.51744748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70726276" y3="1.58366117" z3="5.65768567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8141492" y3="-0.45972357" z3="6.33119462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.97092083" y3="-1.26480273" z3="8.57487773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.79164595" y3="-1.98939434" z3="8.42294272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.11084154" y3="-0.84415327" z3="9.59560784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62304528" y3="-2.00716666" z3="8.56992173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60637851" y3="-2.74505975" z3="9.39772955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.18305321" y3="-1.28194833" z3="8.79707893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.27562468" y3="-2.70773292" z3="7.25157738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70892409" y3="-3.2074714" z3="7.36491796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15235294" y3="-1.93860224" z3="6.46754171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.30971673" y3="-3.72700908" z3="6.75974155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.93850979" y3="-4.17004268" z3="5.81541176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.24543272" y3="-3.19470336" z3="6.50981096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.60247858" y3="-4.84936889" z3="7.75431555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09121859" y3="-4.46104219" z3="8.66528388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.28142224" y3="-5.60272274" z3="7.31533081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.67626526" y3="-5.36986192" z3="8.06744049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60304677" y3="-1.41154036" z3="6.15710678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10461763" y3="-0.18988595" z3="7.5321472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26967273" y3="0.51884296" z3="7.4565404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.97489988" y3="0.33112683" z3="7.44022186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49241024" y3="0.57053406" z3="8.38811737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.83178109" y3="-0.76434031" z3="7.39735958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.64804848" y3="0.61408477" z3="6.60937612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.63004907" y3="1.04558316" z3="7.34073106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.14369653" y3="0.76257954" z3="6.39368574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7678213" y3="2.13931444" z3="7.30113699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69499413" y3="0.70948512" z3="8.49620282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57425598" y3="-0.38440137" z3="8.58333052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15455654" y3="1.05654235" z3="9.4478588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32607459" y3="1.39498558" z3="8.38804753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18998911" y3="2.44677188" z3="7.74754909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70411919" y3="1.22327012" z3="9.30783508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0811,1.4398,2.238;-1.8204,2.1714,1.4515;-3.096,1.681,2.5976;-2.1252,.4388,1.7698;-1.0654,1.4629,3.3798;-1.0674,2.4657,3.8479;-.0506,1.3172,2.9608;-1.3128,.4107,4.4658;-.4847,.4574,5.196;-1.2695,-.6004,4.0141;-2.6401,.5706,5.2135;-3.4854,.4295,4.5174;-2.7073,1.5837,5.6577;-2.8141,-.4597,6.3312;-1.9709,-1.2648,8.5749;-2.7916,-1.9894,8.4229;-2.1108,-.8442,9.5956;-.623,-2.0072,8.5699;-.6064,-2.7451,9.3977;.1831,-1.2819,8.7971;-.2756,-2.7077,7.2516;.7089,-3.2075,7.3649;-.1524,-1.9386,6.4675;-1.3097,-3.727,6.7597;-.9385,-4.17,5.8154;-2.2454,-3.1947,6.5098;-1.6025,-4.8494,7.7543;-2.0912,-4.461,8.6653;-2.2814,-5.6027,7.3153;-.6763,-5.3699,8.0674;-3.603,-1.4115,6.1571;-2.1046,-.1899,7.5321;-1.2697,.5188,7.4565;-6.9749,.3311,7.4402;-7.4924,.5705,8.3881;-6.8318,-.7643,7.3974;-7.648,.6141,6.6094;-5.63,1.0456,7.3407;-5.1437,.7626,6.3937;-5.7678,2.1393,7.3011;-4.695,.7095,8.4962;-4.5743,-.3844,8.5833;-5.1546,1.0565,9.4479;-3.3261,1.395,8.388;-3.19,2.4468,7.7475;-2.7041,1.2233,9.3078;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725932180770</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">0.001971303465 0.000268408674 0.027055746726 0.008551076628</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">-0.015565072 -0.000126168 0.000061590 0.000203337 0.000233796 0.000386837 0.000597306 0.000960710 0.001018282 0.001292896 0.001900136 0.002512517 0.003179461 0.004124780 0.004910806 0.005400208 0.006147828 0.006915094 0.007420011 0.007973555 0.008988060 0.010346191 0.012039040 0.012575479 0.016188137 0.019934080 0.023448277 0.026185843 0.027332660 0.031429513 0.032596476 0.032936914 0.035545301 0.037395959 0.040835250 0.045947834 0.046326254 0.046942816 0.048739968 0.050652465 0.051296658 0.051435890 0.051915823 0.052481566 0.052906121 0.055842230 0.056680528 0.058917063 0.060026704 0.061250065 0.067335687 0.068220228 0.073084552 0.076073343 0.077310755 0.077775916 0.080920728 0.083928909 0.086622606 0.086872824 0.090415348 0.101114247 0.103762606 0.104033005 0.107667547 0.112733805 0.114097302 0.115918754 0.118223152 0.122073853 0.130573165 0.133815790 0.139027057 0.148109516 0.152245955 0.156173841 0.159954284 0.165810826 0.171476591 0.174284095 0.178083610 0.181535287 0.194819420 0.205146910 0.208993153 0.213758856 0.218354353 0.231283400 0.246612752 0.260267405 0.310129840 0.324250808 0.350832841 0.358168540 0.409270821 0.450167984 0.499327957 0.550021934 0.562548459 0.595504023 0.637609630 0.641438845 0.678793737 0.735121061 0.744476884 0.745753941 0.753881489 0.764987307 0.776252310 0.781596300 0.782913643 0.785437138 0.794661615 0.800716268 0.817045691 0.820900313 0.825714743 0.828246667 0.845597850 0.852219957 0.855662913 0.865372711 0.890356182 0.891231431 0.897938345 0.915618947 0.916907875 0.922739296 0.942586648 0.985627672 1.377332780 1.454749414</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">51</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.08571951" y3="1.43881429" z3="2.24161939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.81970588" y3="2.16832551" z3="1.45482082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.09544969" y3="1.69256071" z3="2.60714652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.14522367" y3="0.4392239" z3="1.77201857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06372204" y3="1.44719232" z3="3.37790628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.05116136" y3="2.44893172" z3="3.84811472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05291778" y3="1.29013879" z3="2.95335904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31789073" y3="0.39579741" z3="4.46304093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48724655" y3="0.43379798" z3="5.19099856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.28553661" y3="-0.61510188" z3="4.01007421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64157744" y3="0.56657729" z3="5.21495696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48999133" y3="0.43113658" z3="4.5216055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70018053" y3="1.5803642" z3="5.65856738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81825139" y3="-0.46260079" z3="6.33326617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.97699228" y3="-1.268611" z3="8.57690199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.79452943" y3="-1.99568158" z3="8.41976081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.12369324" y3="-0.84977922" z3="9.59747524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62646928" y3="-2.00604949" z3="8.57795305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.6127058" y3="-2.74765184" z3="9.40248614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.1754252" y3="-1.27895969" z3="8.81385088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.26759492" y3="-2.6989556" z3="7.25863576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71750424" y3="-3.19654653" z3="7.37642021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14091805" y3="-1.92547848" z3="6.47947983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.29522053" y3="-3.7185173" z3="6.75407613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.91684815" y3="-4.15419895" z3="5.80918254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.23160183" y3="-3.18836301" z3="6.50212777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.58986979" y3="-4.84813917" z3="7.73979725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.08507334" y3="-4.4671223" z3="8.65034216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.26377203" y3="-5.60094011" z3="7.29219618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.66368389" y3="-5.36743713" z3="8.05487859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60777806" y3="-1.413855" z3="6.15865436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10870697" y3="-0.19350831" z3="7.53421356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.27323539" y3="0.51462824" z3="7.45882922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.97947466" y3="0.34431349" z3="7.44008604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.4992403" y3="0.58704253" z3="8.38859537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.84259772" y3="-0.75106272" z3="7.4030209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.65082896" y3="0.6262055" z3="6.60817231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.63072295" y3="1.05138709" z3="7.33963816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.14678141" y3="0.76336771" z3="6.39363036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76387679" y3="2.14738071" z3="7.30080334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69829063" y3="0.71201036" z3="8.49650269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.58034047" y3="-0.3819973" z3="8.58383207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15830257" y3="1.05999181" z3="9.4475441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.327868" y3="1.39480838" z3="8.39044408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.1885746" y3="2.44641242" z3="7.75058243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70673171" y3="1.22060467" z3="9.31027969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0857,1.4388,2.2416;-1.8197,2.1683,1.4548;-3.0954,1.6926,2.6071;-2.1452,.4392,1.772;-1.0637,1.4472,3.3779;-1.0512,2.4489,3.8481;-.0529,1.2901,2.9534;-1.3179,.3958,4.463;-.4872,.4338,5.191;-1.2855,-.6151,4.0101;-2.6416,.5666,5.215;-3.49,.4311,4.5216;-2.7002,1.5804,5.6586;-2.8183,-.4626,6.3333;-1.977,-1.2686,8.5769;-2.7945,-1.9957,8.4198;-2.1237,-.8498,9.5975;-.6265,-2.006,8.578;-.6127,-2.7477,9.4025;.1754,-1.279,8.8139;-.2676,-2.699,7.2586;.7175,-3.1965,7.3764;-.1409,-1.9255,6.4795;-1.2952,-3.7185,6.7541;-.9168,-4.1542,5.8092;-2.2316,-3.1884,6.5021;-1.5899,-4.8481,7.7398;-2.0851,-4.4671,8.6503;-2.2638,-5.6009,7.2922;-.6637,-5.3674,8.0549;-3.6078,-1.4139,6.1587;-2.1087,-.1935,7.5342;-1.2732,.5146,7.4588;-6.9795,.3443,7.4401;-7.4992,.587,8.3886;-6.8426,-.7511,7.403;-7.6508,.6262,6.6082;-5.6307,1.0514,7.3396;-5.1468,.7634,6.3936;-5.7639,2.1474,7.3008;-4.6983,.712,8.4965;-4.5803,-.382,8.5838;-5.1583,1.06,9.4475;-3.3279,1.3948,8.3904;-3.1886,2.4464,7.7506;-2.7067,1.2206,9.3103;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725928902501</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">0.001819553917 0.000262676406 0.026431835088 0.008501151358</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">-0.015566770 -0.000047626 0.000054245 0.000214824 0.000251357 0.000392095 0.000598456 0.000962358 0.001018377 0.001292770 0.001900113 0.002511452 0.003178696 0.004125165 0.004911064 0.005400316 0.006147578 0.006919733 0.007419823 0.007975090 0.008988069 0.010346184 0.012039447 0.012575428 0.016188132 0.019934201 0.023448438 0.026185811 0.027333199 0.031429791 0.032596522 0.032937002 0.035545394 0.037404682 0.040835497 0.045948157 0.046326248 0.046953504 0.048740010 0.050652673 0.051297041 0.051436103 0.051916505 0.052485849 0.052906203 0.055841936 0.056680705 0.058917804 0.060026897 0.061251192 0.067341217 0.068221056 0.073084705 0.076073206 0.077310448 0.077775842 0.080920611 0.083929535 0.086623430 0.086873237 0.090415262 0.101114280 0.103762747 0.104033362 0.107667667 0.112734209 0.114097273 0.115919952 0.118326046 0.122082197 0.130574395 0.133815799 0.139027252 0.148109041 0.152340496 0.156232606 0.159959135 0.165810530 0.171476757 0.174284067 0.178083569 0.181535647 0.194862904 0.205151909 0.208993263 0.213762459 0.218352965 0.231289120 0.246611211 0.260281508 0.310129715 0.324251380 0.350832735 0.358176467 0.409270899 0.450168031 0.499327955 0.550047636 0.562549281 0.595504044 0.637609645 0.641439736 0.678793811 0.735121511 0.744477042 0.745759320 0.753881500 0.764987340 0.776252320 0.781598174 0.782914340 0.785451121 0.794661729 0.801028827 0.817045748 0.820900247 0.825717647 0.828425377 0.845599466 0.852251744 0.855664624 0.865375171 0.890411185 0.891235979 0.897938787 0.915620257 0.916908164 0.922739441 0.942602484 0.985627562 1.377332981 1.454749309</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">52</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.08498877" y3="1.44176349" z3="2.23984753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.82354816" y3="2.17298563" z3="1.45316458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.09795817" y3="1.68637009" z3="2.60215581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.13382887" y3="0.44142841" z3="1.77098537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.0664954" y3="1.46040073" z3="3.37903477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.06401076" y3="2.46259943" z3="3.84806844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05332848" y3="1.31173368" z3="2.95747855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31460912" y3="0.40808021" z3="4.46467648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48525883" y3="0.45224868" z3="5.19363109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.2746618" y3="-0.60272601" z3="4.01233551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64029652" y3="0.57069736" z3="5.21460665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48689168" y3="0.431216" z3="4.519931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70478816" y3="1.58381179" z3="5.65889878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81433004" y3="-0.45935551" z3="6.33249694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.9706683" y3="-1.26449358" z3="8.57596847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.79141093" y3="-1.98902959" z3="8.42418497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.11044702" y3="-0.84388004" z3="9.59666782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62288107" y3="-2.0068508" z3="8.57080118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60608241" y3="-2.74479547" z3="9.39851829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.18317311" y3="-1.28168493" z3="8.79788297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.27565647" y3="-2.70728218" z3="7.25245941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70876936" y3="-3.2072213" z3="7.36573023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.1522985" y3="-1.93812611" z3="6.46853128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.30989573" y3="-3.72620885" z3="6.76056909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.93877226" y3="-4.16929899" z3="5.81633505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.24546363" y3="-3.19370775" z3="6.510589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.60298407" y3="-4.84839795" z3="7.75509313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09153119" y3="-4.45986395" z3="8.66599268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.28220658" y3="-5.60141982" z3="7.31614451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.67696695" y3="-5.36922436" z3="8.06822398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60350087" y3="-1.410973" z3="6.15873686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10443995" y3="-0.18950309" z3="7.53331254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26921367" y3="0.51884815" z3="7.45725964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.97039332" y3="0.32879494" z3="7.43342197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49229403" y3="0.5606107" z3="8.382325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.82302428" y3="-0.76513719" z3="7.38751851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.64321137" y3="0.61165302" z3="6.60270222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62803051" y3="1.04838468" z3="7.33986345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.13992536" y3="0.77145525" z3="6.39258024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77032148" y3="2.14269576" z3="7.30670143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69413629" y3="0.70947816" z3="8.49562827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57416339" y3="-0.38451922" z3="8.58091695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15428403" y3="1.05489094" z3="9.44753953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32483426" y3="1.39465578" z3="8.38922975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18804386" y3="2.4469321" z3="7.74955252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70383476" y3="1.22242093" z3="9.3095958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.085,1.4418,2.2398;-1.8235,2.173,1.4532;-3.098,1.6864,2.6022;-2.1338,.4414,1.771;-1.0665,1.4604,3.379;-1.064,2.4626,3.8481;-.0533,1.3117,2.9575;-1.3146,.4081,4.4647;-.4853,.4522,5.1936;-1.2747,-.6027,4.0123;-2.6403,.5707,5.2146;-3.4869,.4312,4.5199;-2.7048,1.5838,5.6589;-2.8143,-.4594,6.3325;-1.9707,-1.2645,8.576;-2.7914,-1.989,8.4242;-2.1104,-.8439,9.5967;-.6229,-2.0069,8.5708;-.6061,-2.7448,9.3985;.1832,-1.2817,8.7979;-.2757,-2.7073,7.2525;.7088,-3.2072,7.3657;-.1523,-1.9381,6.4685;-1.3099,-3.7262,6.7606;-.9388,-4.1693,5.8163;-2.2455,-3.1937,6.5106;-1.603,-4.8484,7.7551;-2.0915,-4.4599,8.666;-2.2822,-5.6014,7.3161;-.677,-5.3692,8.0682;-3.6035,-1.411,6.1587;-2.1044,-.1895,7.5333;-1.2692,.5188,7.4573;-6.9704,.3288,7.4334;-7.4923,.5606,8.3823;-6.823,-.7651,7.3875;-7.6432,.6117,6.6027;-5.628,1.0484,7.3399;-5.1399,.7715,6.3926;-5.7703,2.1427,7.3067;-4.6941,.7095,8.4956;-4.5742,-.3845,8.5809;-5.1543,1.0549,9.4475;-3.3248,1.3947,8.3892;-3.188,2.4469,7.7496;-2.7038,1.2224,9.3096;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725935126418</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">0.000408572425 0.000057581872 0.038172724583 0.008480953824</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">-0.015569880 -0.000501928 0.000064483 0.000199987 0.000246734 0.000391815 0.000589634 0.000957832 0.001019187 0.001291758 0.001901056 0.002515970 0.003179561 0.004124300 0.004911153 0.005400988 0.006150899 0.006924166 0.007424045 0.007979825 0.008989838 0.010346290 0.012041631 0.012577253 0.016188226 0.019934251 0.023449206 0.026185997 0.027334227 0.031429907 0.032596624 0.032937088 0.035545627 0.037413432 0.040836056 0.045949480 0.046326436 0.046965808 0.048740024 0.050652584 0.051297400 0.051436030 0.051917739 0.052496955 0.052906700 0.055843362 0.056681180 0.058917042 0.060026940 0.061251965 0.067341237 0.068221938 0.073084378 0.076073561 0.077311674 0.077775710 0.080920424 0.083928902 0.086623390 0.086874119 0.090415246 0.101114323 0.103763324 0.104034150 0.107667681 0.112734808 0.114097391 0.115921952 0.118451546 0.122122387 0.130575567 0.133815833 0.139027848 0.148108252 0.152423336 0.156315681 0.159967104 0.165812705 0.171477148 0.174284356 0.178083787 0.181536703 0.194950318 0.205152361 0.208995837 0.213760290 0.218352533 0.231297310 0.246616170 0.260288265 0.310130239 0.324251746 0.350832927 0.358179495 0.409270989 0.450168090 0.499327968 0.550062241 0.562550042 0.595504058 0.637609624 0.641478912 0.678794559 0.735121699 0.744477622 0.745761309 0.753881508 0.764987420 0.776252367 0.781599122 0.782914775 0.785460749 0.794661671 0.801278693 0.817045723 0.820900643 0.825719510 0.828532560 0.845600387 0.852310794 0.855667784 0.865376126 0.890438697 0.891238643 0.897938801 0.915621952 0.916908596 0.922740299 0.942623881 0.985627962 1.377333037 1.454749535</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">53</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.09672241" y3="1.44162284" z3="2.24376139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.83266893" y3="2.16879718" z3="1.45414637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10393013" y3="1.69877998" z3="2.61359948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.16114851" y3="0.44129361" z3="1.77654145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06924418" y3="1.44960842" z3="3.37508681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.05283959" y3="2.4517824" z3="3.84406082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.06088212" y3="1.29051234" z3="2.94574641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31973761" y3="0.39965862" z3="4.46252746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.4861152" y3="0.43752958" z3="5.18704106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.29041878" y3="-0.6116196" z3="4.01039135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64015474" y3="0.57273199" z3="5.21932471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.49113949" y3="0.43970592" z3="4.52873796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.69503017" y3="1.58609513" z3="5.6643322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.815816" y3="-0.45681945" z3="6.33725519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.9724341" y3="-1.26425483" z3="8.57985709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.79246457" y3="-1.9891862" z3="8.4260654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.1137762" y3="-0.84527085" z3="9.60099121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62408841" y3="-2.00552763" z3="8.57526877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60810874" y3="-2.74495711" z3="9.40167462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.18115284" y3="-1.28025117" z3="8.8049867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.27426188" y3="-2.70340341" z3="7.25622214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.7101165" y3="-3.20326086" z3="7.37029553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14966463" y3="-1.93279165" z3="6.47391843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.30730064" y3="-3.72177345" z3="6.76060817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.93473542" y3="-4.1624746" z3="5.81577862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.24296556" y3="-3.18938678" z3="6.51075287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.60106448" y3="-4.84640916" z3="7.75219511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.0906431" y3="-4.46014484" z3="8.66355047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.27964944" y3="-5.59857097" z3="7.31075854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.67518383" y3="-5.36770088" z3="8.06500076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60574498" y3="-1.40754315" z3="6.16350298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10594006" y3="-0.18751012" z3="7.53870326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26875574" y3="0.5184987" z3="7.46162617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.96044237" y3="0.32316934" z3="7.41612489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48760109" y3="0.53368581" z3="8.36567012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.8000986" y3="-0.76904521" z3="7.34934578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63206595" y3="0.61558235" z3="6.58703258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62524325" y3="1.05905036" z3="7.34190872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.12875164" y3="0.80450815" z3="6.39181517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77801195" y3="2.15148622" z3="7.32392699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69307544" y3="0.71050841" z3="8.49612412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57600519" y3="-0.38444959" z3="8.57343465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15329913" y3="1.0501845" z3="9.44988468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.3215936" y3="1.39259747" z3="8.3940482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.1820548" y3="2.44684769" z3="7.75743066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70436556" y3="1.2185707" z3="9.31683217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0967,1.4416,2.2438;-1.8327,2.1688,1.4541;-3.1039,1.6988,2.6136;-2.1611,.4413,1.7765;-1.0692,1.4496,3.3751;-1.0528,2.4518,3.8441;-.0609,1.2905,2.9457;-1.3197,.3997,4.4625;-.4861,.4375,5.187;-1.2904,-.6116,4.0104;-2.6402,.5727,5.2193;-3.4911,.4397,4.5287;-2.695,1.5861,5.6643;-2.8158,-.4568,6.3373;-1.9724,-1.2643,8.5799;-2.7925,-1.9892,8.4261;-2.1138,-.8453,9.601;-.6241,-2.0055,8.5753;-.6081,-2.745,9.4017;.1812,-1.2803,8.805;-.2743,-2.7034,7.2562;.7101,-3.2033,7.3703;-.1497,-1.9328,6.4739;-1.3073,-3.7218,6.7606;-.9347,-4.1625,5.8158;-2.243,-3.1894,6.5108;-1.6011,-4.8464,7.7522;-2.0906,-4.4601,8.6636;-2.2796,-5.5986,7.3108;-.6752,-5.3677,8.065;-3.6057,-1.4075,6.1635;-2.1059,-.1875,7.5387;-1.2688,.5185,7.4616;-6.9604,.3232,7.4161;-7.4876,.5337,8.3657;-6.8001,-.769,7.3493;-7.6321,.6156,6.587;-5.6252,1.0591,7.3419;-5.1288,.8045,6.3918;-5.778,2.1515,7.3239;-4.6931,.7105,8.4961;-4.576,-.3844,8.5734;-5.1533,1.0502,9.4499;-3.3216,1.3926,8.394;-3.1821,2.4468,7.7574;-2.7044,1.2186,9.3168;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725931474874</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">0.002135769455 0.000308759821 0.044823644069 0.008462666707</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">-0.015570320 -0.000011973 0.000064239 0.000213118 0.000248659 0.000395845 0.000602760 0.000957959 0.001019185 0.001292156 0.001901102 0.002515757 0.003179215 0.004124465 0.004911239 0.005400948 0.006150790 0.006927439 0.007423856 0.007980916 0.008989831 0.010346288 0.012042072 0.012577228 0.016188199 0.019934069 0.023449456 0.026185984 0.027334676 0.031430007 0.032596612 0.032937043 0.035545746 0.037418214 0.040836232 0.045949815 0.046326378 0.046970863 0.048739977 0.050652483 0.051297181 0.051436015 0.051917862 0.052500224 0.052906547 0.055843206 0.056681085 0.058916561 0.060026855 0.061250837 0.067338723 0.068221591 0.073084442 0.076073482 0.077311470 0.077775579 0.080920410 0.083927081 0.086623233 0.086874786 0.090414892 0.101114342 0.103763547 0.104034268 0.107667733 0.112734806 0.114097402 0.115922945 0.118539736 0.122135811 0.130576409 0.133815861 0.139027903 0.148108196 0.152480457 0.156371795 0.159973460 0.165813411 0.171477191 0.174284169 0.178083812 0.181536817 0.195027380 0.205149619 0.208995969 0.213763092 0.218347355 0.231299598 0.246611054 0.260282570 0.310129986 0.324251899 0.350832845 0.358180949 0.409271307 0.450168181 0.499328017 0.550072500 0.562550130 0.595504238 0.637609656 0.641495694 0.678794633 0.735121814 0.744478052 0.745764415 0.753881490 0.764987423 0.776252341 0.781599137 0.782914808 0.785482465 0.794661848 0.801646029 0.817045739 0.820900620 0.825726866 0.828774398 0.845601416 0.852378375 0.855673195 0.865376415 0.890445651 0.891240020 0.897938916 0.915622031 0.916908590 0.922740324 0.942660207 0.985628048 1.377332849 1.454749415</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">54</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.09898775" y3="1.43990416" z3="2.24404432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.83655463" y3="2.1678666" z3="1.4547264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10705475" y3="1.69401204" z3="2.61292487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.16002779" y3="0.43963757" z3="1.77680706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.07258183" y3="1.45066023" z3="3.37613596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.05866261" y3="2.45299826" z3="3.84444059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.06371762" y3="1.29338932" z3="2.94779911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.32182306" y3="0.40100357" z3="4.46411038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48823959" y3="0.44005047" z3="5.18849493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.29159386" y3="-0.61043138" z3="4.0125714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64218101" y3="0.5736294" z3="5.22085965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.49326871" y3="0.439421" z3="4.53074323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.69743557" y3="1.58728391" z3="5.66507037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81744735" y3="-0.45433035" z3="6.34017781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.97021905" y3="-1.26104353" z3="8.58164552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.79198252" y3="-1.98472123" z3="8.43116522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.10732716" y3="-0.84117431" z3="9.60296194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62315096" y3="-2.00455712" z3="8.57259169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60508921" y3="-2.7428878" z3="9.3999366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.1842031" y3="-1.28027212" z3="8.79811475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.27978209" y3="-2.70486365" z3="7.25306134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70443127" y3="-3.20584416" z3="7.36378541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15737117" y3="-1.93562015" z3="6.46904253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.31623996" y3="-3.72264811" z3="6.76322254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.94784878" y3="-4.16563637" z3="5.81779019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.25199942" y3="-3.18928736" z3="6.51586004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.60806469" y3="-4.84502596" z3="7.75795393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09414111" y3="-4.4564636" z3="8.67023234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.28905093" y3="-5.59721771" z3="7.32021096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68177611" y3="-5.36683806" z3="8.06862635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60952988" y3="-1.40368373" z3="6.16942688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.1053076" y3="-0.18436326" z3="7.54050197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26674574" y3="0.51971145" z3="7.46072656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.94480849" y3="0.30918814" z3="7.40036008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48022325" y3="0.48886217" z3="8.35449508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.76544288" y3="-0.77770749" z3="7.31317903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.61956882" y3="0.6057567" z3="6.57615454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62156098" y3="1.06790858" z3="7.34511472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.11895829" y3="0.83956988" z3="6.39219958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79315267" y3="2.15965029" z3="7.34904095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68865148" y3="0.71156714" z3="8.49669166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57263645" y3="-0.38378486" z3="8.56718368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14796157" y3="1.04524782" z3="9.45298837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.31668017" y3="1.39332065" z3="8.39567313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.17733121" y3="2.44833787" z3="7.7597447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70042442" y3="1.21988131" z3="9.3192999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.099,1.4399,2.244;-1.8366,2.1679,1.4547;-3.1071,1.694,2.6129;-2.16,.4396,1.7768;-1.0726,1.4507,3.3761;-1.0587,2.453,3.8444;-.0637,1.2934,2.9478;-1.3218,.401,4.4641;-.4882,.4401,5.1885;-1.2916,-.6104,4.0126;-2.6422,.5736,5.2209;-3.4933,.4394,4.5307;-2.6974,1.5873,5.6651;-2.8174,-.4543,6.3402;-1.9702,-1.261,8.5816;-2.792,-1.9847,8.4312;-2.1073,-.8412,9.603;-.6232,-2.0046,8.5726;-.6051,-2.7429,9.3999;.1842,-1.2803,8.7981;-.2798,-2.7049,7.2531;.7044,-3.2058,7.3638;-.1574,-1.9356,6.469;-1.3162,-3.7226,6.7632;-.9478,-4.1656,5.8178;-2.252,-3.1893,6.5159;-1.6081,-4.845,7.758;-2.0941,-4.4565,8.6702;-2.2891,-5.5972,7.3202;-.6818,-5.3668,8.0686;-3.6095,-1.4037,6.1694;-2.1053,-.1844,7.5405;-1.2667,.5197,7.4607;-6.9448,.3092,7.4004;-7.4802,.4889,8.3545;-6.7654,-.7777,7.3132;-7.6196,.6058,6.5762;-5.6216,1.0679,7.3451;-5.119,.8396,6.3922;-5.7932,2.1597,7.349;-4.6887,.7116,8.4967;-4.5726,-.3838,8.5672;-5.148,1.0452,9.453;-3.3167,1.3933,8.3957;-3.1773,2.4483,7.7597;-2.7004,1.2199,9.3193;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725932062973</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">0.001686525194 0.000273141654 0.028211655510 0.008526190390</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">-0.015584288 -0.000177539 0.000052273 0.000200019 0.000332098 0.000397021 0.000609341 0.000948519 0.001015247 0.001285173 0.001900881 0.002517619 0.003176318 0.004110137 0.004909700 0.005398755 0.006149648 0.006767237 0.007422845 0.007964781 0.008986989 0.010345545 0.012037731 0.012573807 0.016188294 0.019933740 0.023448456 0.026185935 0.027334953 0.031430436 0.032596633 0.032937551 0.035546380 0.037448173 0.040837594 0.045950277 0.046326342 0.046982446 0.048739898 0.050652269 0.051296002 0.051435958 0.051919112 0.052507168 0.052904242 0.055842273 0.056679673 0.058915283 0.060025844 0.061249151 0.067297229 0.068218449 0.073084310 0.076072173 0.077308902 0.077775629 0.080919120 0.083922024 0.086614374 0.086865416 0.090414133 0.101114582 0.103763681 0.104032882 0.107667724 0.112734865 0.114097362 0.115924161 0.118689875 0.122151977 0.130580085 0.133815688 0.139027114 0.148108555 0.152547915 0.156515816 0.159990267 0.165814608 0.171476040 0.174284217 0.178083970 0.181535450 0.195036263 0.205074820 0.208991360 0.213747891 0.218340669 0.231276398 0.246589541 0.260159729 0.310120487 0.324253543 0.350832764 0.357984050 0.409268851 0.450168382 0.499327120 0.549972848 0.562549908 0.595504262 0.637609100 0.641485856 0.678793253 0.735121856 0.744475503 0.745749083 0.753881389 0.764987410 0.776252313 0.781598862 0.782915570 0.785528641 0.794661674 0.801827130 0.817045745 0.820899539 0.825733093 0.828885637 0.845601083 0.852413918 0.855674334 0.865378714 0.890378901 0.891230802 0.897938400 0.915621234 0.916908280 0.922740287 0.942683637 0.985628494 1.377331276 1.454748835</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">55</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.09592747" y3="1.44216689" z3="2.24490172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.83565549" y3="2.16997724" z3="1.45462479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10596599" y3="1.69183902" z3="2.61162789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.15112963" y3="0.44066133" z3="1.77942091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.07166012" y3="1.46020085" z3="3.37877768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.06371518" y3="2.46332088" z3="3.84554978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.06122367" y3="1.30748783" z3="2.95240332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31754506" y3="0.41087875" z3="4.4678532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48494321" y3="0.45430492" z3="5.19309407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.28248878" y3="-0.60089536" z3="4.01741677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63947432" y3="0.57863113" z3="5.22304865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48933021" y3="0.44175415" z3="4.53191127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.69870484" y3="1.59181697" z3="5.66795217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81223611" y3="-0.45046932" z3="6.34160806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.95974553" y3="-1.25612698" z3="8.58209869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78479531" y3="-1.97778172" z3="8.44010061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.08562372" y3="-0.835286" z3="9.60433976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61488072" y3="-2.00358864" z3="8.56012286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.58894258" y3="-2.73833168" z3="9.39048273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.19697957" y3="-1.28044925" z3="8.77282544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28879913" y3="-2.71107431" z3="7.239986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69610263" y3="-3.21266607" z3="7.34128768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17498145" y3="-1.94610542" z3="6.45040612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.33251709" y3="-3.73006498" z3="6.7683314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.97525203" y3="-4.18027075" z3="5.8220383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.2691756" y3="-3.19562267" z3="6.52700885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61630909" y3="-4.84503654" z3="7.77374937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09158259" y3="-4.44931261" z3="8.68861339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.30374762" y3="-5.59844859" z3="7.34842261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68808894" y3="-5.36711184" z3="8.07804118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60153781" y3="-1.40184833" z3="6.17016154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10159122" y3="-0.17857734" z3="7.54260303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26538886" y3="0.52834004" z3="7.46285504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.94418088" y3="0.30129439" z3="7.39405839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47985904" y3="0.48381366" z3="8.34421951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.76439395" y3="-0.78527626" z3="7.30739858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.6166939" y3="0.59821093" z3="6.56752745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62128152" y3="1.06041399" z3="7.34200036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.11648427" y3="0.83214219" z3="6.3910731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79235417" y3="2.15037022" z3="7.34350201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68979084" y3="0.70511457" z3="8.49499464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.5711226" y3="-0.39023028" z3="8.56349162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15172907" y3="1.03601574" z3="9.45093759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.31904508" y3="1.39047166" z3="8.39760429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18187688" y3="2.44762912" z3="7.76414368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70527944" y3="1.21817468" z3="9.32327213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0959,1.4422,2.2449;-1.8357,2.17,1.4546;-3.106,1.6918,2.6116;-2.1511,.4407,1.7794;-1.0717,1.4602,3.3788;-1.0637,2.4633,3.8455;-.0612,1.3075,2.9524;-1.3175,.4109,4.4679;-.4849,.4543,5.1931;-1.2825,-.6009,4.0174;-2.6395,.5786,5.223;-3.4893,.4418,4.5319;-2.6987,1.5918,5.668;-2.8122,-.4505,6.3416;-1.9597,-1.2561,8.5821;-2.7848,-1.9778,8.4401;-2.0856,-.8353,9.6043;-.6149,-2.0036,8.5601;-.5889,-2.7383,9.3905;.197,-1.2804,8.7728;-.2888,-2.7111,7.24;.6961,-3.2127,7.3413;-.175,-1.9461,6.4504;-1.3325,-3.7301,6.7683;-.9753,-4.1803,5.822;-2.2692,-3.1956,6.527;-1.6163,-4.845,7.7737;-2.0916,-4.4493,8.6886;-2.3037,-5.5984,7.3484;-.6881,-5.3671,8.078;-3.6015,-1.4018,6.1702;-2.1016,-.1786,7.5426;-1.2654,.5283,7.4629;-6.9442,.3013,7.3941;-7.4799,.4838,8.3442;-6.7644,-.7853,7.3074;-7.6167,.5982,6.5675;-5.6213,1.0604,7.342;-5.1165,.8321,6.3911;-5.7924,2.1504,7.3435;-4.6898,.7051,8.495;-4.5711,-.3902,8.5635;-5.1517,1.036,9.4509;-3.319,1.3905,8.3976;-3.1819,2.4476,7.7641;-2.7053,1.2182,9.3233;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725932442716</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">0.001479950269 0.000228756847 0.030940162787 0.008485419264</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">-0.015588893 -0.000227446 0.000053962 0.000119209 0.000338790 0.000407417 0.000613924 0.000935343 0.001013377 0.001284391 0.001905037 0.002518262 0.003180196 0.004121178 0.004908982 0.005399851 0.006149117 0.006761415 0.007427256 0.007963692 0.008987519 0.010345569 0.012037853 0.012573137 0.016188268 0.019934091 0.023449094 0.026185937 0.027336837 0.031431322 0.032596676 0.032938677 0.035546812 0.037491174 0.040839959 0.045951983 0.046326393 0.046997931 0.048739275 0.050652022 0.051295691 0.051435732 0.051919319 0.052521430 0.052904885 0.055839210 0.056679257 0.058915233 0.060025412 0.061248093 0.067290915 0.068219299 0.073084077 0.076072034 0.077307115 0.077775728 0.080919889 0.083928665 0.086642074 0.086872489 0.090414041 0.101114490 0.103763449 0.104032774 0.107667852 0.112736718 0.114097054 0.115924860 0.118801252 0.122171206 0.130583429 0.133815715 0.139026116 0.148112991 0.152612721 0.156725168 0.160013801 0.165813508 0.171475205 0.174284468 0.178083894 0.181538512 0.195077395 0.205117837 0.208990442 0.213757073 0.218338643 0.231286522 0.246591933 0.260243575 0.310124278 0.324253549 0.350831868 0.358038015 0.409270163 0.450168096 0.499327065 0.550050951 0.562550120 0.595504174 0.637608978 0.641482307 0.678793094 0.735122658 0.744482150 0.745834706 0.753882277 0.764987568 0.776252828 0.781599616 0.782916145 0.785651949 0.794661459 0.802027457 0.817045713 0.820900373 0.825734200 0.828922394 0.845601544 0.852492104 0.855686037 0.865380894 0.890739228 0.891303821 0.897938140 0.915620633 0.916908417 0.922741861 0.942706588 0.985629567 1.377330873 1.454751856</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">56</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.09141731" y3="1.42751998" z3="2.2360719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.83868257" y3="2.15433093" z3="1.44244756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10924708" y3="1.66092789" z3="2.59284349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.12418923" y3="0.42142067" z3="1.77746388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.07588283" y3="1.47283022" z3="3.3778201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.08883684" y3="2.47998015" z3="3.83674513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05950885" y3="1.33435443" z3="2.9600509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31157391" y3="0.42749187" z3="4.47313159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48121736" y3="0.48524508" z3="5.20020459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.26313404" y3="-0.58658373" z3="4.02867012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63732055" y3="0.58408946" z3="5.22426883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48411848" y3="0.44322792" z3="4.53009637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70448462" y3="1.59602191" z3="5.67102914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80817882" y3="-0.44894049" z3="6.33987005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.95823335" y3="-1.25931334" z3="8.57961387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78393905" y3="-1.97983059" z3="8.43589929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.08483572" y3="-0.83947356" z3="9.60213837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61439336" y3="-2.00837236" z3="8.55843429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.58958397" y3="-2.74311815" z3="9.38876626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.1980847" y3="-1.28609773" z3="8.77133885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28895932" y3="-2.71609045" z3="7.23844428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69602878" y3="-3.21751199" z3="7.33920567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.1759992" y3="-1.95114913" z3="6.44877974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.33275486" y3="-3.73544665" z3="6.76786299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.97604639" y3="-4.18601227" z3="5.82159266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.26952924" y3="-3.20104595" z3="6.52678214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61525137" y3="-4.85016674" z3="7.77387721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09032883" y3="-4.45433668" z3="8.68889483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.30226437" y3="-5.6045613" z3="7.34930962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68627565" y3="-5.37126006" z3="8.07790218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59718063" y3="-1.40040485" z3="6.16531275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.09754881" y3="-0.18095609" z3="7.54099232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26345741" y3="0.52885004" z3="7.4657317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.95172044" y3="0.31383521" z3="7.40198941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48586583" y3="0.50429824" z3="8.35476732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.78193284" y3="-0.77526134" z3="7.32255628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62336565" y3="0.60952806" z3="6.57504671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62256621" y3="1.05873228" z3="7.34152446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.12275259" y3="0.82092249" z3="6.38935904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7842786" y3="2.15115107" z3="7.33910555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69140807" y3="0.70181325" z3="8.49433937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57112972" y3="-0.39317041" z3="8.56201461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15467842" y3="1.03116687" z3="9.45009338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32217979" y3="1.39002303" z3="8.40088647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.1845243" y3="2.44786029" z3="7.76981757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70730578" y3="1.21393876" z3="9.32479541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0914,1.4275,2.2361;-1.8387,2.1543,1.4424;-3.1092,1.6609,2.5928;-2.1242,.4214,1.7775;-1.0759,1.4728,3.3778;-1.0888,2.48,3.8367;-.0595,1.3344,2.9601;-1.3116,.4275,4.4731;-.4812,.4852,5.2002;-1.2631,-.5866,4.0287;-2.6373,.5841,5.2243;-3.4841,.4432,4.5301;-2.7045,1.596,5.671;-2.8082,-.4489,6.3399;-1.9582,-1.2593,8.5796;-2.7839,-1.9798,8.4359;-2.0848,-.8395,9.6021;-.6144,-2.0084,8.5584;-.5896,-2.7431,9.3888;.1981,-1.2861,8.7713;-.289,-2.7161,7.2384;.696,-3.2175,7.3392;-.176,-1.9511,6.4488;-1.3328,-3.7354,6.7679;-.976,-4.186,5.8216;-2.2695,-3.201,6.5268;-1.6153,-4.8502,7.7739;-2.0903,-4.4543,8.6889;-2.3023,-5.6046,7.3493;-.6863,-5.3713,8.0779;-3.5972,-1.4004,6.1653;-2.0975,-.181,7.541;-1.2635,.5289,7.4657;-6.9517,.3138,7.402;-7.4859,.5043,8.3548;-6.7819,-.7753,7.3226;-7.6234,.6095,6.575;-5.6226,1.0587,7.3415;-5.1228,.8209,6.3894;-5.7843,2.1512,7.3391;-4.6914,.7018,8.4943;-4.5711,-.3932,8.562;-5.1547,1.0312,9.4501;-3.3222,1.39,8.4009;-3.1845,2.4479,7.7698;-2.7073,1.2139,9.3248;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725928482701</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">0.002007717074 0.000317131506 0.025300280205 0.008434901443</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">-0.015616080 -0.000026013 0.000073269 0.000133381 0.000334038 0.000392083 0.000623603 0.000948950 0.001018318 0.001284032 0.001904512 0.002516386 0.003180439 0.004122274 0.004908868 0.005400042 0.006150976 0.006761085 0.007426981 0.007965769 0.008988438 0.010345657 0.012039349 0.012573434 0.016188262 0.019934216 0.023451040 0.026185944 0.027338461 0.031431826 0.032596710 0.032939220 0.035547061 0.037520525 0.040841441 0.045952760 0.046326414 0.047007616 0.048739232 0.050652074 0.051295917 0.051435767 0.051919555 0.052538115 0.052905332 0.055839721 0.056681094 0.058918719 0.060025949 0.061248567 0.067292761 0.068219954 0.073085795 0.076072232 0.077307090 0.077776398 0.080921028 0.083938351 0.086651712 0.086873910 0.090414169 0.101114518 0.103763466 0.104032887 0.107667870 0.112738925 0.114097101 0.115925258 0.118917363 0.122171824 0.130585032 0.133815725 0.139025997 0.148116881 0.152615014 0.156886465 0.160032903 0.165813761 0.171475540 0.174285374 0.178084094 0.181540921 0.195082470 0.205125651 0.208991805 0.213767287 0.218350276 0.231303881 0.246596512 0.260252440 0.310125098 0.324260764 0.350832448 0.358042674 0.409272645 0.450168384 0.499327221 0.550106121 0.562550155 0.595504186 0.637608968 0.641483730 0.678793648 0.735124055 0.744487482 0.745911006 0.753883144 0.764987611 0.776252995 0.781599898 0.782917112 0.785713189 0.794661466 0.802363662 0.817045969 0.820902742 0.825735277 0.828929061 0.845601951 0.852510775 0.855689878 0.865388175 0.890914327 0.891433179 0.897938165 0.915621792 0.916910825 0.922741872 0.942710354 0.985629719 1.377330993 1.454752180</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">57</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.08723035" y3="1.42802133" z3="2.23504281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.83204" y3="2.15871543" z3="1.44590382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10512968" y3="1.66058691" z3="2.59126155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.12024991" y3="0.42493284" z3="1.77095854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.07436326" y3="1.4659003" z3="3.37865292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.0856323" y3="2.47084247" z3="3.84140217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05779455" y3="1.32649833" z3="2.96231544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31511113" y3="0.41752483" z3="4.46976101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48621558" y3="0.47097996" z3="5.1984909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.26818219" y3="-0.59511009" z3="4.02229769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64181917" y3="0.57546209" z3="5.218843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48773487" y3="0.43385765" z3="4.52379463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70903846" y3="1.58812589" z3="5.66387653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81481462" y3="-0.45497304" z3="6.3364368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.9680117" y3="-1.26309758" z3="8.57778858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.79044833" y3="-1.98610194" z3="8.42793172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.10391025" y3="-0.84323983" z3="9.5992564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62162816" y3="-2.00786703" z3="8.56781431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60305449" y3="-2.74522353" z3="9.39602073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.18661048" y3="-1.28404523" z3="8.79131472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28064878" y3="-2.71014917" z3="7.24885238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70347395" y3="-3.21140763" z3="7.35881364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15919716" y3="-1.94204511" z3="6.46358885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.31823622" y3="-3.72821185" z3="6.76223943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.95108175" y3="-4.17354894" z3="5.81753294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.25365118" y3="-3.19444718" z3="6.51451463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.6099006" y3="-4.8482583" z3="7.75958798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09509164" y3="-4.45746851" z3="8.67129978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.29151821" y3="-5.60108625" z3="7.32400934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68369045" y3="-5.36989921" z3="8.07077208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60576724" y3="-1.40511979" z3="6.16411722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10316511" y3="-0.18627625" z3="7.53692777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26639524" y3="0.52010101" z3="7.45957117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.95634031" y3="0.31879157" z3="7.41667161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48243725" y3="0.5162305" z3="8.37006268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.79061242" y3="-0.77074149" z3="7.33947775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63200795" y3="0.61516382" z3="6.59261811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62517909" y3="1.06145462" z3="7.3464403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.12937341" y3="0.81625932" z3="6.39434848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78376186" y3="2.15348881" z3="7.33754875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69022436" y3="0.70891851" z3="8.4974261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57228861" y3="-0.38627802" z3="8.57040326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1485363" y3="1.04456558" z3="9.45361419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.31962976" y3="1.3925803" z3="8.39435153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18195602" y3="2.44709452" z3="7.75779702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70095331" y3="1.21895561" z3="9.31613695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0872,1.428,2.235;-1.832,2.1587,1.4459;-3.1051,1.6606,2.5913;-2.1202,.4249,1.771;-1.0744,1.4659,3.3787;-1.0856,2.4708,3.8414;-.0578,1.3265,2.9623;-1.3151,.4175,4.4698;-.4862,.471,5.1985;-1.2682,-.5951,4.0223;-2.6418,.5755,5.2188;-3.4877,.4339,4.5238;-2.709,1.5881,5.6639;-2.8148,-.455,6.3364;-1.968,-1.2631,8.5778;-2.7904,-1.9861,8.4279;-2.1039,-.8432,9.5993;-.6216,-2.0079,8.5678;-.6031,-2.7452,9.396;.1866,-1.284,8.7913;-.2806,-2.7101,7.2489;.7035,-3.2114,7.3588;-.1592,-1.942,6.4636;-1.3182,-3.7282,6.7622;-.9511,-4.1735,5.8175;-2.2537,-3.1944,6.5145;-1.6099,-4.8483,7.7596;-2.0951,-4.4575,8.6713;-2.2915,-5.6011,7.324;-.6837,-5.3699,8.0708;-3.6058,-1.4051,6.1641;-2.1032,-.1863,7.5369;-1.2664,.5201,7.4596;-6.9563,.3188,7.4167;-7.4824,.5162,8.3701;-6.7906,-.7707,7.3395;-7.632,.6152,6.5926;-5.6252,1.0615,7.3464;-5.1294,.8163,6.3943;-5.7838,2.1535,7.3375;-4.6902,.7089,8.4974;-4.5723,-.3863,8.5704;-5.1485,1.0446,9.4536;-3.3196,1.3926,8.3944;-3.182,2.4471,7.7578;-2.701,1.219,9.3161;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725934787984</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">0.000797279975 0.000119457977 0.037905177429 0.008498305005</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">-0.015617610 -0.000063267 0.000066945 0.000084629 0.000328429 0.000445340 0.000616385 0.000944389 0.001022158 0.001283975 0.001904366 0.002515862 0.003179991 0.004122653 0.004909472 0.005400414 0.006151465 0.006761883 0.007426476 0.007967735 0.008988637 0.010345659 0.012038880 0.012573398 0.016188323 0.019934196 0.023450811 0.026185983 0.027338562 0.031432016 0.032596737 0.032939351 0.035547081 0.037525296 0.040841627 0.045952969 0.046326459 0.047010280 0.048739411 0.050652153 0.051296360 0.051435915 0.051920059 0.052542229 0.052905911 0.055839589 0.056681647 0.058920327 0.060027416 0.061250792 0.067293346 0.068220031 0.073086292 0.076072345 0.077307052 0.077776398 0.080921433 0.083943524 0.086653282 0.086875530 0.090414427 0.101114594 0.103763610 0.104033587 0.107667989 0.112738986 0.114097108 0.115925532 0.118948117 0.122172395 0.130585448 0.133815718 0.139026425 0.148116573 0.152615229 0.156920182 0.160038447 0.165813884 0.171476001 0.174285410 0.178084165 0.181541867 0.195084564 0.205128484 0.208992357 0.213770575 0.218354356 0.231308876 0.246597880 0.260265363 0.310124656 0.324262068 0.350832648 0.358045334 0.409272921 0.450168615 0.499327406 0.550124676 0.562550163 0.595504219 0.637609224 0.641483640 0.678793948 0.735124332 0.744487854 0.745919282 0.753883159 0.764987671 0.776253002 0.781600087 0.782917142 0.785712736 0.794661758 0.802443051 0.817045997 0.820902893 0.825735789 0.828950242 0.845601993 0.852513165 0.855690733 0.865388110 0.890930218 0.891461269 0.897938632 0.915622149 0.916911233 0.922742145 0.942720604 0.985629986 1.377331178 1.454753134</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">58</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.08964301" y3="1.44577748" z3="2.24326661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.82529193" y3="2.17589896" z3="1.4564287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.09897677" y3="1.69849209" z3="2.61010159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.14886539" y3="0.44639901" z3="1.77336409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06639366" y3="1.45440003" z3="3.37842727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.05455743" y3="2.4556994" z3="3.84942091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05599707" y3="1.2989758" z3="2.95266534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31806864" y3="0.4016977" z3="4.46295649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48713451" y3="0.44051257" z3="5.19047624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.28430771" y3="-0.60872685" z3="4.00920323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64155117" y3="0.57008907" z3="5.21539658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.49005803" y3="0.43274088" z3="4.52267882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70163095" y3="1.58390759" z3="5.65868399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81672825" y3="-0.45779644" z3="6.33500046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.97060443" y3="-1.26177807" z3="8.57797346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.79193529" y3="-1.98593539" z3="8.42773887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.1088947" y3="-0.84040325" z3="9.5985137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62326497" y3="-2.00483707" z3="8.5714415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60587687" y3="-2.74248978" z3="9.3993677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.18344085" y3="-1.28004882" z3="8.79731551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.2780576" y3="-2.70590618" z3="7.25291551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70610141" y3="-3.20659841" z3="7.3652219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15495628" y3="-1.93711646" z3="6.46859419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.31366085" y3="-3.72409822" z3="6.76248619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.94414343" y3="-4.16747895" z3="5.81774764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.2492863" y3="-3.19109254" z3="6.51374053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.6061338" y3="-4.84595041" z3="7.75756469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.0929635" y3="-4.4569692" z3="8.66919175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.28664852" y3="-5.59836312" z3="7.31970483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68004844" y3="-5.36750648" z3="8.06933943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60827482" y3="-1.40785909" z3="6.16398918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10494283" y3="-0.18722028" z3="7.53484832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26814838" y3="0.51903002" z3="7.4561781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.95827558" y3="0.31652737" z3="7.42041411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.4852926" y3="0.52035608" z3="8.37394969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.79369676" y3="-0.77360436" z3="7.35299569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63454041" y3="0.60495466" z3="6.59486615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62655226" y3="1.05642431" z3="7.34279155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.13279733" y3="0.8033883" z3="6.39197784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78491248" y3="2.14937543" z3="7.32768682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69120485" y3="0.71106669" z3="8.49565078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57241999" y3="-0.38326472" z3="8.57553595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15001148" y3="1.05203357" z3="9.44961141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32124111" y3="1.39552865" z3="8.38957608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18431736" y3="2.44817908" z3="7.75000916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70120334" y3="1.22404558" z3="9.31087968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0896,1.4458,2.2433;-1.8253,2.1759,1.4564;-3.099,1.6985,2.6101;-2.1489,.4464,1.7734;-1.0664,1.4544,3.3784;-1.0546,2.4557,3.8494;-.056,1.299,2.9527;-1.3181,.4017,4.463;-.4871,.4405,5.1905;-1.2843,-.6087,4.0092;-2.6416,.5701,5.2154;-3.4901,.4327,4.5227;-2.7016,1.5839,5.6587;-2.8167,-.4578,6.335;-1.9706,-1.2618,8.578;-2.7919,-1.9859,8.4277;-2.1089,-.8404,9.5985;-.6233,-2.0048,8.5714;-.6059,-2.7425,9.3994;.1834,-1.28,8.7973;-.2781,-2.7059,7.2529;.7061,-3.2066,7.3652;-.155,-1.9371,6.4686;-1.3137,-3.7241,6.7625;-.9441,-4.1675,5.8177;-2.2493,-3.1911,6.5137;-1.6061,-4.846,7.7576;-2.093,-4.457,8.6692;-2.2866,-5.5984,7.3197;-.68,-5.3675,8.0693;-3.6083,-1.4079,6.164;-2.1049,-.1872,7.5348;-1.2681,.519,7.4562;-6.9583,.3165,7.4204;-7.4853,.5204,8.3739;-6.7937,-.7736,7.353;-7.6345,.605,6.5949;-5.6266,1.0564,7.3428;-5.1328,.8034,6.392;-5.7849,2.1494,7.3277;-4.6912,.7111,8.4957;-4.5724,-.3833,8.5755;-5.15,1.052,9.4496;-3.3212,1.3955,8.3896;-3.1843,2.4482,7.75;-2.7012,1.224,9.3109;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725933731123</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">0.001802727400 0.000244522569 0.022417536089 0.008532941747</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">-0.015624976 -0.000414658 0.000123303 0.000153356 0.000192387 0.000437123 0.000528196 0.000943581 0.001020921 0.001281560 0.001895292 0.002477028 0.003174152 0.004117326 0.004909012 0.005400116 0.006150041 0.006738710 0.007423905 0.007965981 0.008989745 0.010346018 0.012035542 0.012572995 0.016188537 0.019932132 0.023452987 0.026186020 0.027340766 0.031432098 0.032596646 0.032939563 0.035547567 0.037562858 0.040842961 0.045954511 0.046326503 0.047022138 0.048739515 0.050652246 0.051296057 0.051435914 0.051920297 0.052557897 0.052905935 0.055841502 0.056681745 0.058921274 0.060027677 0.061250415 0.067290121 0.068220353 0.073086607 0.076072151 0.077306877 0.077776367 0.080921821 0.083945810 0.086655703 0.086888710 0.090414564 0.101114804 0.103764181 0.104033572 0.107668075 0.112739020 0.114097301 0.115927853 0.119280634 0.122195069 0.130589850 0.133815784 0.139026423 0.148116645 0.152687708 0.157146847 0.160085089 0.165815675 0.171476181 0.174285339 0.178084186 0.181543047 0.195318510 0.205137077 0.208993603 0.213776143 0.218352914 0.231313952 0.246609779 0.260300992 0.310127633 0.324261985 0.350833683 0.358074906 0.409273058 0.450168961 0.499327288 0.550138053 0.562550229 0.595504394 0.637609533 0.641504837 0.678794226 0.735124506 0.744488247 0.745936831 0.753883134 0.764987802 0.776252967 0.781599902 0.782917355 0.785726437 0.794661894 0.802961240 0.817045928 0.820902704 0.825743817 0.829185818 0.845602314 0.852584698 0.855696476 0.865388038 0.890955135 0.891520351 0.897938779 0.915622138 0.916911086 0.922742387 0.942745701 0.985631081 1.377332006 1.454754142</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">59</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.0798703" y3="1.46327087" z3="2.24393849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.81267446" y3="2.19831108" z3="1.4627082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.0895421" y3="1.71519672" z3="2.61063201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.13977599" y3="0.46727613" z3="1.76697171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.05897347" y3="1.46267311" z3="3.38118973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.04663794" y3="2.46079059" z3="3.85886191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.0478178" y3="1.30848252" z3="2.95659387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31454497" y3="0.40358642" z3="4.45851484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48637735" y3="0.43903719" z3="5.18936582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.2780636" y3="-0.6042849" z3="3.99922452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64119681" y3="0.56710948" z3="5.2068751">
                           <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="a13" x3="-2.70668329" y3="1.5813302" z3="5.64883216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81566311" y3="-0.458898" z3="6.3283679">
                           <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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62242568" y3="-2.0029091" z3="8.56542303">
                           <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="0.18701395" y3="-1.27888761" z3="8.78395557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28431274" y3="-2.71235206" z3="7.24952895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69926492" y3="-3.21440504" z3="7.3605913">
                           <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="-1.32406446" y3="-3.73131295" z3="6.76953142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.95932237" y3="-4.18131819" z3="5.82608757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.25924474" y3="-3.19746042" z3="6.52108679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61507524" y3="-4.84650547" z3="7.77251589">
                           <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="-0.68896516" y3="-5.3686581" z3="8.08323854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60708033" y3="-1.40935131" z3="6.1600755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10358584" y3="-0.18509097" z3="7.52731255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26699524" y3="0.52117647" z3="7.44640365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.95917765" y3="0.29932355" z3="7.43185581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47823854" y3="0.50072713" z3="8.38745807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.78768355" y3="-0.79060415" z3="7.3588173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.64269596" y3="0.58795785" z3="6.61103133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.63188443" y3="1.04925164" z3="7.34633126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.13964163" y3="0.79794663" z3="6.39315807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79576515" y3="2.14005978" z3="7.32769908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68857376" y3="0.7115346" z3="8.4949821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.56581775" y3="-0.38264613" z3="8.57748521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14290249" y3="1.05421788" z3="9.45071178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.3211996" y3="1.39919756" z3="8.37869263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.19030847" y3="2.44878079" z3="7.732783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.69638464" y3="1.23450274" z3="9.29802305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0799,1.4633,2.2439;-1.8127,2.1983,1.4627;-3.0895,1.7152,2.6106;-2.1398,.4673,1.767;-1.059,1.4627,3.3812;-1.0466,2.4608,3.8589;-.0478,1.3085,2.9566;-1.3145,.4036,4.4585;-.4864,.439,5.1894;-1.2781,-.6043,3.9992;-2.6412,.5671,5.2069;-3.4873,.4254,4.5119;-2.7067,1.5813,5.6488;-2.8157,-.4589,6.3284;-1.9679,-1.2565,8.5736;-2.7913,-1.9794,8.4288;-2.1018,-.831,9.593;-.6224,-2.0029,8.5654;-.6035,-2.736,9.3974;.187,-1.2789,8.784;-.2843,-2.7124,7.2495;.6993,-3.2144,7.3606;-.1629,-1.9484,6.4602;-1.3241,-3.7313,6.7695;-.9593,-4.1813,5.8261;-2.2592,-3.1975,6.5211;-1.6151,-4.8465,7.7725;-2.0968,-4.4509,8.684;-2.2995,-5.5998,7.3421;-.689,-5.3687,8.0832;-3.6071,-1.4094,6.1601;-2.1036,-.1851,7.5273;-1.267,.5212,7.4464;-6.9592,.2993,7.4319;-7.4782,.5007,8.3875;-6.7877,-.7906,7.3588;-7.6427,.588,6.611;-5.6319,1.0493,7.3463;-5.1396,.7979,6.3932;-5.7958,2.1401,7.3277;-4.6886,.7115,8.495;-4.5658,-.3826,8.5775;-5.1429,1.0542,9.4507;-3.3212,1.3992,8.3787;-3.1903,2.4488,7.7328;-2.6964,1.2345,9.298;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725928859620</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">0.002676269768 0.000356907083 0.031481563848 0.008523462014</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">-0.015626056 -0.000110203 0.000121877 0.000152869 0.000255212 0.000441349 0.000549881 0.000943190 0.001021753 0.001281625 0.001899445 0.002482521 0.003176541 0.004118460 0.004909192 0.005402748 0.006154631 0.006745352 0.007425403 0.007970179 0.008989587 0.010346084 0.012036879 0.012573174 0.016188585 0.019932777 0.023453445 0.026186063 0.027341070 0.031432091 0.032596646 0.032939651 0.035547705 0.037573674 0.040843474 0.045954914 0.046326583 0.047022865 0.048739537 0.050652296 0.051296014 0.051435901 0.051920429 0.052566563 0.052906060 0.055841957 0.056681960 0.058921557 0.060027614 0.061250602 0.067291614 0.068220509 0.073086455 0.076072085 0.077307042 0.077776458 0.080922021 0.083945501 0.086655683 0.086894337 0.090414879 0.101115126 0.103764487 0.104034728 0.107668031 0.112739088 0.114097329 0.115928635 0.119440067 0.122213370 0.130592798 0.133815803 0.139026292 0.148117287 0.152746233 0.157266274 0.160112146 0.165816219 0.171475969 0.174285536 0.178084221 0.181543575 0.195399676 0.205137761 0.208995478 0.213779901 0.218353054 0.231316560 0.246616297 0.260327721 0.310128757 0.324262453 0.350833757 0.358076270 0.409273055 0.450169067 0.499327720 0.550179717 0.562550504 0.595504730 0.637610022 0.641513802 0.678794518 0.735125598 0.744489421 0.745972506 0.753883166 0.764987868 0.776252975 0.781600114 0.782917472 0.785731503 0.794662071 0.803589217 0.817045911 0.820902839 0.825752501 0.829466035 0.845603018 0.852613489 0.855699299 0.865388747 0.890980566 0.891593625 0.897938763 0.915622052 0.916911131 0.922742339 0.942781728 0.985632406 1.377336122 1.454754563</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">60</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.0812779" y3="1.4716103" z3="2.24388154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.81876799" y3="2.20947947" z3="1.46386088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.09310041" y3="1.71532082" z3="2.60964527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.1330071" y3="0.47604857" z3="1.76569976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06194034" y3="1.47722468" z3="3.38209237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.05712647" y3="2.47479387" z3="3.86047149">
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                        </atom>
                        <atom elementType="H" id="a7" x3="-0.04946082" y3="1.33052261" z3="2.95836755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31135566" y3="0.41566841" z3="4.45828715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48334002" y3="0.4546718" z3="5.18892523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.269502" y3="-0.5913339" z3="3.99778935">
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                        </atom>
                        <atom elementType="C" id="a11" x3="-2.6386167" y3="0.57141239" z3="5.20702706">
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                        </atom>
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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">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.6155273" y3="-2.00411295" z3="8.55670719">
                           <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="0.19760816" y3="-1.2809435" z3="8.76412962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.29056946" y3="-2.72249016" z3="7.24232474">
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.33660472" y3="-3.74259941" z3="6.77835185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.97941191" y3="-4.20235805" z3="5.83671538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.27119789" y3="-3.20734785" z3="6.5309359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.62492823" y3="-4.84780771" z3="7.79325081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.69858877" y3="-5.36924302" z3="8.10402645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59847681" y3="-1.40919692" z3="6.15784678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.0974727" y3="-0.18266001" z3="7.52603487">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26321675" y3="0.52643869" z3="7.44619264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.95547539" y3="0.29455208" z3="7.42391709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.4783611" y3="0.49362967" z3="8.38049965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.78489514" y3="-0.7941537" z3="7.35392996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63806069" y3="0.5803481" z3="6.60260899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62856525" y3="1.04301781" z3="7.34064768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.13688614" y3="0.79229769" z3="6.38828039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79396939" y3="2.13513072" z3="7.32593213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68683817" y3="0.70395219" z3="8.4900804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.56170919" y3="-0.38966285" z3="8.56973701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14391452" y3="1.04235804" z3="9.44576749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32117876" y3="1.39601382" z3="8.37857281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.19206494" y3="2.44750601" z3="7.73548802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.69792368" y3="1.23118533" z3="9.29884057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0813,1.4716,2.2439;-1.8188,2.2095,1.4639;-3.0931,1.7153,2.6096;-2.133,.476,1.7657;-1.0619,1.4772,3.3821;-1.0571,2.4748,3.8605;-.0495,1.3305,2.9584;-1.3114,.4157,4.4583;-.4833,.4547,5.1889;-1.2695,-.5913,3.9978;-2.6386,.5714,5.207;-3.4841,.4273,4.5119;-2.7087,1.5845,5.6507;-2.8091,-.4571,6.3269;-1.9588,-1.2538,8.572;-2.785,-1.9747,8.4331;-2.0853,-.8268,9.5916;-.6155,-2.0041,8.5567;-.5915,-2.7325,9.3927;.1976,-1.2809,8.7641;-.2906,-2.7225,7.2423;.693,-3.2257,7.348;-.1748,-1.9639,6.4469;-1.3366,-3.7426,6.7784;-.9794,-4.2024,5.8367;-2.2712,-3.2073,6.5309;-1.6249,-4.8478,7.7933;-2.1009,-4.4427,8.7035;-2.3132,-5.6036,7.3736;-.6986,-5.3692,8.104;-3.5985,-1.4092,6.1578;-2.0975,-.1827,7.526;-1.2632,.5264,7.4462;-6.9555,.2946,7.4239;-7.4784,.4936,8.3805;-6.7849,-.7942,7.3539;-7.6381,.5803,6.6026;-5.6286,1.043,7.3406;-5.1369,.7923,6.3883;-5.794,2.1351,7.3259;-4.6868,.704,8.4901;-4.5617,-.3897,8.5697;-5.1439,1.0424,9.4458;-3.3212,1.396,8.3786;-3.1921,2.4475,7.7355;-2.6979,1.2312,9.2988;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725931211216</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">0.001713961006 0.000247747248 0.028958310907 0.008499451875</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">-0.015626284 -0.000065261 0.000115392 0.000159435 0.000201113 0.000438804 0.000533393 0.000944932 0.001025080 0.001281486 0.001898657 0.002480730 0.003176586 0.004116831 0.004908903 0.005401950 0.006153182 0.006744444 0.007425875 0.007970725 0.008989858 0.010346115 0.012036660 0.012573081 0.016188577 0.019932445 0.023453567 0.026186061 0.027341379 0.031432077 0.032596642 0.032939659 0.035547883 0.037580765 0.040843803 0.045955053 0.046326594 0.047024765 0.048739518 0.050652266 0.051295645 0.051435868 0.051920488 0.052572103 0.052906562 0.055841599 0.056682234 0.058921043 0.060028618 0.061249217 0.067294642 0.068220671 0.073086237 0.076072033 0.077307139 0.077776469 0.080922677 0.083945052 0.086656095 0.086896080 0.090415078 0.101115310 0.103764664 0.104034977 0.107667951 0.112739214 0.114097313 0.115929158 0.119554782 0.122228317 0.130596549 0.133815888 0.139026006 0.148117292 0.152808908 0.157360474 0.160134143 0.165816841 0.171476100 0.174285555 0.178084192 0.181543060 0.195460474 0.205137849 0.208997369 0.213781752 0.218354739 0.231321044 0.246618095 0.260327602 0.310130291 0.324263515 0.350834961 0.358076853 0.409274534 0.450169085 0.499327966 0.550194240 0.562551252 0.595504862 0.637610196 0.641514761 0.678794763 0.735126556 0.744489787 0.745978882 0.753883168 0.764987875 0.776253053 0.781600224 0.782917547 0.785743874 0.794662541 0.803896101 0.817045880 0.820903450 0.825755534 0.829627245 0.845603713 0.852647512 0.855703568 0.865389464 0.890998936 0.891636780 0.897938969 0.915622591 0.916911892 0.922742329 0.942814344 0.985632816 1.377336818 1.454754727</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">61</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.09097658" y3="1.46569977" z3="2.24476547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.83576786" y3="2.20258227" z3="1.46128735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10517042" y3="1.70147972" z3="2.60961131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.13346848" y3="0.4672791" z3="1.77111509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.07111097" y3="1.48601003" z3="3.38276006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.07549184" y3="2.48582322" z3="3.85685931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05736408" y3="1.34693621" z3="2.95930022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31042502" y3="0.42646847" z3="4.46344602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48148531" y3="0.47394101" z3="5.19261654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.26221906" y3="-0.58178075" z3="4.00629321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63754358" y3="0.57577709" z3="5.21342456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48280413" y3="0.42937277" z3="4.51864352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.71082387" y3="1.58793246" z3="5.65877871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.80448774" y3="-0.45479097" z3="6.33183175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.95041409" y3="-1.25357277" z3="8.57510923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.77857636" y3="-1.97307608" z3="8.44049993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.07025319" y3="-0.82719591" z3="9.5957546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.60853308" y3="-2.00633341" z3="8.55128451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.57981273" y3="-2.73312179" z3="9.38850882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.20741381" y3="-1.2842852" z3="8.75155675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.294234" y3="-2.72820407" z3="7.23616269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.68974707" y3="-3.23200022" z3="7.33564528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18370777" y3="-1.97175267" z3="6.43794032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.3448625" y3="-3.74848391" z3="6.7828532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.99458345" y3="-4.21237234" z3="5.84057375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.28001352" y3="-3.21227729" z3="6.53937966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.62839352" y3="-4.84927659" z3="7.80384662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09751964" y3="-4.43985416" z3="8.71598192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.32109244" y3="-5.60528328" z3="7.39153287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.70075726" y3="-5.37132634" z3="8.11038535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59215434" y3="-1.40802033" z3="6.16215727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.09344685" y3="-0.18021761" z3="7.53163951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.25996158" y3="0.52985683" z3="7.4519372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.94985094" y3="0.29596138" z3="7.40452855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47800837" y3="0.48865469" z3="8.35729192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.77587077" y3="-0.79283219" z3="7.32497165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62681538" y3="0.58962649" z3="6.5804333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.6236367" y3="1.04817777" z3="7.33654286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.12557951" y3="0.8095237" z3="6.38359936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78938294" y3="2.13887073" z3="7.33006429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68647105" y3="0.69830629" z3="8.48649203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.56288752" y3="-0.39645698" z3="8.55606339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14672414" y3="1.02868845" z3="9.44350425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.31922227" y3="1.38951417" z3="8.38467417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18712942" y3="2.444794" z3="7.74758949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70209541" y3="1.22169444" z3="9.3086504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.091,1.4657,2.2448;-1.8358,2.2026,1.4613;-3.1052,1.7015,2.6096;-2.1335,.4673,1.7711;-1.0711,1.486,3.3828;-1.0755,2.4858,3.8569;-.0574,1.3469,2.9593;-1.3104,.4265,4.4634;-.4815,.4739,5.1926;-1.2622,-.5818,4.0063;-2.6375,.5758,5.2134;-3.4828,.4294,4.5186;-2.7108,1.5879,5.6588;-2.8045,-.4548,6.3318;-1.9504,-1.2536,8.5751;-2.7786,-1.9731,8.4405;-2.0703,-.8272,9.5958;-.6085,-2.0063,8.5513;-.5798,-2.7331,9.3885;.2074,-1.2843,8.7516;-.2942,-2.7282,7.2362;.6897,-3.232,7.3356;-.1837,-1.9718,6.4379;-1.3449,-3.7485,6.7829;-.9946,-4.2124,5.8406;-2.28,-3.2123,6.5394;-1.6284,-4.8493,7.8038;-2.0975,-4.4399,8.716;-2.3211,-5.6053,7.3915;-.7008,-5.3713,8.1104;-3.5922,-1.408,6.1622;-2.0934,-.1802,7.5316;-1.26,.5299,7.4519;-6.9499,.296,7.4045;-7.478,.4887,8.3573;-6.7759,-.7928,7.325;-7.6268,.5896,6.5804;-5.6236,1.0482,7.3365;-5.1256,.8095,6.3836;-5.7894,2.1389,7.3301;-4.6865,.6983,8.4865;-4.5629,-.3965,8.5561;-5.1467,1.0287,9.4435;-3.3192,1.3895,8.3847;-3.1871,2.4448,7.7476;-2.7021,1.2217,9.3087;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725929916274</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">0.001697971616 0.000241941550 0.032357449149 0.008532109377</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">-0.015627958 -0.000001462 0.000078225 0.000155598 0.000222662 0.000441115 0.000541403 0.000946342 0.001025000 0.001281604 0.001898278 0.002479517 0.003177037 0.004116029 0.004909515 0.005401731 0.006154227 0.006744347 0.007426118 0.007970764 0.008989893 0.010346202 0.012036440 0.012573178 0.016188555 0.019932468 0.023453584 0.026186051 0.027341552 0.031432105 0.032596658 0.032939627 0.035548110 0.037586976 0.040844010 0.045955170 0.046326575 0.047026284 0.048739341 0.050652187 0.051295204 0.051435775 0.051920514 0.052575782 0.052906605 0.055841475 0.056681640 0.058920502 0.060028316 0.061247063 0.067295255 0.068220907 0.073085798 0.076072230 0.077307132 0.077776513 0.080923054 0.083944672 0.086656153 0.086894315 0.090414863 0.101115314 0.103764840 0.104034886 0.107667977 0.112739378 0.114097265 0.115930168 0.119648250 0.122245725 0.130598156 0.133815881 0.139025620 0.148117517 0.152858712 0.157427307 0.160151606 0.165818219 0.171475526 0.174285758 0.178084211 0.181542467 0.195511913 0.205135920 0.208999379 0.213779302 0.218354303 0.231323979 0.246616718 0.260315231 0.310131412 0.324264362 0.350835172 0.358075995 0.409275738 0.450169068 0.499328522 0.550212111 0.562552462 0.595505047 0.637610320 0.641516285 0.678795289 0.735127064 0.744490183 0.745984273 0.753883221 0.764987874 0.776253186 0.781600697 0.782917735 0.785750521 0.794663406 0.804160307 0.817045966 0.820903530 0.825757554 0.829781974 0.845604066 0.852687179 0.855705324 0.865389667 0.891007711 0.891670292 0.897938915 0.915622381 0.916911966 0.922742060 0.942833374 0.985633233 1.377336611 1.454754719</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">62</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.09048663" y3="1.44961687" z3="2.24206423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.83310173" y3="2.18272927" z3="1.45582849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10439878" y3="1.68890319" z3="2.60503624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.13459238" y3="0.44950414" z3="1.7724401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.0716025" y3="1.47234516" z3="3.38074797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.07373502" y3="2.47412245" z3="3.85048963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05801665" y3="1.32885367" z3="2.95860342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.3142935" y3="0.4181422" z3="4.46579741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48466336" y3="0.46529614" z3="5.19417922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.27038314" y3="-0.59206994" z3="4.01258339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64012388" y3="0.57523687" z3="5.21649926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48670118" y3="0.43251439" z3="4.52250937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70791404" y3="1.58806329" z3="5.66111644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81073317" y3="-0.45421136" z3="6.33530871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.95907336" y3="-1.25682794" z3="8.57744449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78469568" y3="-1.97792857" z3="8.43637472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.08572572" y3="-0.83332147" z3="9.59846183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61514054" y3="-2.00584865" z3="8.55917934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59067748" y3="-2.73784468" z3="9.39193398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.19725462" y3="-1.28298112" z3="8.77007904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.2890189" y3="-2.71804045" z3="7.24182878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69514053" y3="-3.22053404" z3="7.34547512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17392537" y3="-1.95584402" z3="6.44987913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.33357135" y3="-3.73724866" z3="6.773081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.97598957" y3="-4.1916127" z3="5.82905648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.26921564" y3="-3.20237563" z3="6.52870725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61969005" y3="-4.84789432" z3="7.78243346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09596329" y3="-4.44815128" z3="8.6948881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.30699398" y3="-5.60242814" z3="7.35917542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.69232762" y3="-5.36947268" z3="8.09021091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60072868" y3="-1.40549447" z3="6.16527573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.09881654" y3="-0.18202962" z3="7.53507331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.2633568" y3="0.52570021" z3="7.45550448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.94849775" y3="0.30240406" z3="7.40547411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47876766" y3="0.48870067" z3="8.35987675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.77303923" y3="-0.78516069" z3="7.32235612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62540444" y3="0.59732204" z3="6.58224994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62353083" y3="1.056551" z3="7.34182561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.12460916" y3="0.82138674" z3="6.38904704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79183106" y3="2.14779565" z3="7.33967068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68762704" y3="0.70467059" z3="8.49227689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.56707783" y3="-0.39017228" z3="8.56315613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14698735" y3="1.03713252" z3="9.44892088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.31862198" y3="1.3921373" z3="8.389889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18382136" y3="2.44699803" z3="7.75284937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70089173" y3="1.22182249" z3="9.31302928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0905,1.4496,2.2421;-1.8331,2.1827,1.4558;-3.1044,1.6889,2.605;-2.1346,.4495,1.7724;-1.0716,1.4723,3.3807;-1.0737,2.4741,3.8505;-.058,1.3289,2.9586;-1.3143,.4181,4.4658;-.4847,.4653,5.1942;-1.2704,-.5921,4.0126;-2.6401,.5752,5.2165;-3.4867,.4325,4.5225;-2.7079,1.5881,5.6611;-2.8107,-.4542,6.3353;-1.9591,-1.2568,8.5774;-2.7847,-1.9779,8.4364;-2.0857,-.8333,9.5985;-.6151,-2.0058,8.5592;-.5907,-2.7378,9.3919;.1973,-1.283,8.7701;-.289,-2.718,7.2418;.6951,-3.2205,7.3455;-.1739,-1.9558,6.4499;-1.3336,-3.7372,6.7731;-.976,-4.1916,5.8291;-2.2692,-3.2024,6.5287;-1.6197,-4.8479,7.7824;-2.096,-4.4482,8.6949;-2.307,-5.6024,7.3592;-.6923,-5.3695,8.0902;-3.6007,-1.4055,6.1653;-2.0988,-.182,7.5351;-1.2634,.5257,7.4555;-6.9485,.3024,7.4055;-7.4788,.4887,8.3599;-6.773,-.7852,7.3224;-7.6254,.5973,6.5822;-5.6235,1.0566,7.3418;-5.1246,.8214,6.389;-5.7918,2.1478,7.3397;-4.6876,.7047,8.4923;-4.5671,-.3902,8.5632;-5.147,1.0371,9.4489;-3.3186,1.3921,8.3899;-3.1838,2.447,7.7528;-2.7009,1.2218,9.313;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725935560469</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">0.000502147727 0.000074894417 0.033382481405 0.008468158640</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">-0.015640195 -0.000142387 0.000082122 0.000186576 0.000217749 0.000431197 0.000531611 0.000946531 0.001026993 0.001282790 0.001897674 0.002477827 0.003177067 0.004116218 0.004909956 0.005402207 0.006155280 0.006743784 0.007424755 0.007970855 0.008990444 0.010346298 0.012037121 0.012573375 0.016188583 0.019932066 0.023453762 0.026186030 0.027342007 0.031432282 0.032596655 0.032939718 0.035548177 0.037595718 0.040844488 0.045955641 0.046326504 0.047029522 0.048739283 0.050652198 0.051295462 0.051435830 0.051920511 0.052580787 0.052906695 0.055842375 0.056681551 0.058922190 0.060029218 0.061246743 0.067293258 0.068220637 0.073086833 0.076072381 0.077307721 0.077776427 0.080923286 0.083945253 0.086656955 0.086889899 0.090414421 0.101115259 0.103765093 0.104034914 0.107668011 0.112739692 0.114097204 0.115930329 0.119694280 0.122245620 0.130598814 0.133815874 0.139026007 0.148116648 0.152855595 0.157471525 0.160162462 0.165818921 0.171475848 0.174285810 0.178084205 0.181543379 0.195519271 0.205132077 0.209001227 0.213782574 0.218358546 0.231332010 0.246613164 0.260302347 0.310130527 0.324266994 0.350835936 0.358059870 0.409276543 0.450169185 0.499328422 0.550218584 0.562552413 0.595505082 0.637610376 0.641516286 0.678795169 0.735127347 0.744490639 0.745993759 0.753883271 0.764987882 0.776253085 0.781600640 0.782917925 0.785754431 0.794663452 0.804237952 0.817045890 0.820903998 0.825757751 0.829798747 0.845604098 0.852687167 0.855706176 0.865390613 0.891012514 0.891697447 0.897938949 0.915622869 0.916913308 0.922741863 0.942832205 0.985632937 1.377336124 1.454755491</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">63</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.0829922" y3="1.44078705" z3="2.23799651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.8237254" y3="2.17243244" z3="1.45100971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.09824402" y3="1.68006289" z3="2.59739941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.12490652" y3="0.43965544" z3="1.7702932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06751397" y3="1.46657515" z3="3.37965531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.07116255" y3="2.46953482" z3="3.84694865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05263521" y3="1.3222403" z3="2.96074743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31305456" y3="0.41489282" z3="4.46652733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48441402" y3="0.46260069" z3="5.19600242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.26945606" y3="-0.59630493" z3="4.01538016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63981141" y3="0.57443243" z3="5.2153381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48568278" y3="0.43298466" z3="4.52018303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70670929" y3="1.58740805" z3="5.65976229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81289716" y3="-0.45532215" z3="6.33359017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.96546873" y3="-1.26000196" z3="8.57620793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78877163" y3="-1.9827059" z3="8.42955855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.09846888" y3="-0.83838353" z3="9.59733459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.6196139" y3="-2.00584708" z3="8.56390362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59893586" y3="-2.74104048" z3="9.3940333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.18989383" y3="-1.28195877" z3="8.78291139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28333278" y3="-2.71192041" z3="7.2456101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70104141" y3="-3.21313986" z3="7.35363613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16427682" y3="-1.94601361" z3="6.45773331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.32306732" y3="-3.73099584" z3="6.76536266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.95926376" y3="-4.17938218" z3="5.82068157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.25882718" y3="-3.19720583" z3="6.51894917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.6121423" y3="-4.84792165" z3="7.76711955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09302106" y3="-4.45389846" z3="8.67991965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.29666171" y3="-5.6011564" z3="7.33646974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68526344" y3="-5.36988668" z3="8.07595231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60257793" y3="-1.4065615" z3="6.16141452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10232837" y3="-0.1845761" z3="7.53418153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26671254" y3="0.52320229" z3="7.45656612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.96107721" y3="0.31363356" z3="7.42386303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48482111" y3="0.52105693" z3="8.37614065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.79792083" y3="-0.7773039" z3="7.3557386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63775089" y3="0.60441122" z3="6.59859571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62822669" y3="1.05317152" z3="7.34432495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.13500213" y3="0.79941606" z3="6.39278445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78424509" y3="2.14545496" z3="7.32754824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69126486" y3="0.70701134" z3="8.49553948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57051651" y3="-0.387686" z3="8.57191014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14966512" y3="1.04461816" z3="9.45103053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32240062" y3="1.39369981" z3="8.38972268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18763408" y3="2.44729224" z3="7.75108195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70243957" y3="1.22309461" z3="9.31122837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.083,1.4408,2.238;-1.8237,2.1724,1.451;-3.0982,1.6801,2.5974;-2.1249,.4397,1.7703;-1.0675,1.4666,3.3797;-1.0712,2.4695,3.8469;-.0526,1.3222,2.9607;-1.3131,.4149,4.4665;-.4844,.4626,5.196;-1.2695,-.5963,4.0154;-2.6398,.5744,5.2153;-3.4857,.433,4.5202;-2.7067,1.5874,5.6598;-2.8129,-.4553,6.3336;-1.9655,-1.26,8.5762;-2.7888,-1.9827,8.4296;-2.0985,-.8384,9.5973;-.6196,-2.0058,8.5639;-.5989,-2.741,9.394;.1899,-1.282,8.7829;-.2833,-2.7119,7.2456;.701,-3.2131,7.3536;-.1643,-1.946,6.4577;-1.3231,-3.731,6.7654;-.9593,-4.1794,5.8207;-2.2588,-3.1972,6.5189;-1.6121,-4.8479,7.7671;-2.093,-4.4539,8.6799;-2.2967,-5.6012,7.3365;-.6853,-5.3699,8.076;-3.6026,-1.4066,6.1614;-2.1023,-.1846,7.5342;-1.2667,.5232,7.4566;-6.9611,.3136,7.4239;-7.4848,.5211,8.3761;-6.7979,-.7773,7.3557;-7.6378,.6044,6.5986;-5.6282,1.0532,7.3443;-5.135,.7994,6.3928;-5.7842,2.1455,7.3275;-4.6913,.707,8.4955;-4.5705,-.3877,8.5719;-5.1497,1.0446,9.451;-3.3224,1.3937,8.3897;-3.1876,2.4473,7.7511;-2.7024,1.2231,9.3112;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725935164735</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">0.001382599579 0.000189837721 0.011858186309 0.002914056081</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">-0.015641568 0.000009609 0.000080750 0.000120375 0.000248165 0.000407312 0.000536116 0.000949303 0.001028113 0.001283617 0.001899005 0.002476679 0.003177434 0.004116223 0.004910501 0.005403362 0.006156765 0.006743749 0.007424690 0.007971836 0.008990532 0.010346299 0.012037497 0.012573344 0.016188637 0.019932169 0.023453862 0.026185957 0.027342225 0.031432386 0.032596655 0.032939770 0.035548177 0.037603857 0.040844845 0.045955878 0.046326504 0.047031126 0.048739125 0.050652340 0.051296037 0.051435964 0.051920816 0.052586584 0.052906828 0.055837594 0.056681901 0.058923976 0.060029313 0.061248586 0.067296176 0.068220717 0.073087131 0.076072411 0.077306915 0.077776474 0.080923392 0.083948154 0.086657675 0.086895111 0.090414611 0.101115431 0.103765225 0.104035642 0.107668036 0.112739851 0.114096806 0.115930565 0.119779420 0.122254192 0.130599679 0.133815870 0.139025313 0.148116958 0.152866867 0.157542956 0.160183531 0.165818008 0.171474908 0.174285855 0.178084141 0.181544075 0.195547962 0.205136794 0.209001858 0.213784876 0.218359407 0.231331416 0.246620235 0.260321111 0.310131756 0.324266632 0.350836450 0.358063294 0.409276669 0.450169870 0.499329331 0.550250784 0.562553121 0.595505297 0.637611004 0.641523524 0.678795520 0.735127796 0.744491240 0.746013289 0.753883332 0.764987927 0.776253043 0.781600955 0.782918069 0.785755732 0.794664202 0.804509334 0.817045912 0.820904228 0.825759939 0.829920620 0.845604107 0.852690870 0.855705519 0.865390014 0.891022351 0.891750222 0.897939481 0.915620888 0.916913575 0.922741358 0.942854230 0.985634247 1.377337200 1.454756326</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">64</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.08782301" y3="1.44434078" z3="2.24086338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.82731498" y3="2.17555204" z3="1.45386592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10048082" y3="1.68866711" z3="2.60402344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.13676471" y3="0.44399988" z3="1.77216734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06839816" y3="1.46337081" z3="3.37915094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.06586061" y3="2.46553318" z3="3.84812558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05560366" y3="1.31504284" z3="2.95673153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31523397" y3="0.41101091" z3="4.46505908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48532878" y3="0.45548359" z3="5.19332598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.27533119" y3="-0.5997548" z3="4.01269504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64034666" y3="0.57342336" z3="5.21596218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48752008" y3="0.43344997" z3="4.52212792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70465659" y3="1.5865989" z3="5.66019448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81354529" y3="-0.45575203" z3="6.33466367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.96580202" y3="-1.25996365" z3="8.57726221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78892052" y3="-1.98281008" z3="8.43047587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.09926787" y3="-0.83815502" z3="9.59821059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61987368" y3="-2.00554478" z3="8.56560658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.599526" y3="-2.74094034" z3="9.3954915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.18927885" y3="-1.28158866" z3="8.78527481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28268287" y3="-2.71117647" z3="7.24746144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70156234" y3="-3.21248219" z3="7.35603877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16306897" y3="-1.94507656" z3="6.45996263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.321947" y3="-3.72999323" z3="6.76612853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.9573159" y3="-4.17804366" z3="5.82173854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.25755698" y3="-3.19624729" z3="6.51911252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61180555" y3="-4.84715231" z3="7.7672278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09441673" y3="-4.45365272" z3="8.67910572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.29499815" y3="-5.6006442" z3="7.3354269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68518824" y3="-5.36856954" z3="8.07749803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60374946" y3="-1.40669022" z3="6.16315061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10241941" y3="-0.1847971" z3="7.53495269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26641228" y3="0.5224221" z3="7.45662804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.95689632" y3="0.31215086" z3="7.41758277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48350271" y3="0.51332223" z3="8.3705849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.79050871" y3="-0.77769083" z3="7.34602585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63313202" y3="0.60348207" z3="6.59246676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62623606" y3="1.05526437" z3="7.34317551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.1311696" y3="0.80638367" z3="6.39178998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78595221" y3="2.14748204" z3="7.33058277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69038174" y3="0.70780295" z3="8.49492028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57046659" y3="-0.38682045" z3="8.57102057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14927976" y3="1.04520945" z3="9.45014216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32101165" y3="1.39376648" z3="8.39010747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18536657" y3="2.44745986" z3="7.75174012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70174591" y3="1.22278293" z3="9.31203885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0878,1.4443,2.2409;-1.8273,2.1756,1.4539;-3.1005,1.6887,2.604;-2.1368,.444,1.7722;-1.0684,1.4634,3.3792;-1.0659,2.4655,3.8481;-.0556,1.315,2.9567;-1.3152,.411,4.4651;-.4853,.4555,5.1933;-1.2753,-.5998,4.0127;-2.6403,.5734,5.216;-3.4875,.4334,4.5221;-2.7047,1.5866,5.6602;-2.8135,-.4558,6.3347;-1.9658,-1.26,8.5773;-2.7889,-1.9828,8.4305;-2.0993,-.8382,9.5982;-.6199,-2.0055,8.5656;-.5995,-2.7409,9.3955;.1893,-1.2816,8.7853;-.2827,-2.7112,7.2475;.7016,-3.2125,7.356;-.1631,-1.9451,6.46;-1.3219,-3.73,6.7661;-.9573,-4.178,5.8217;-2.2576,-3.1962,6.5191;-1.6118,-4.8472,7.7672;-2.0944,-4.4537,8.6791;-2.295,-5.6006,7.3354;-.6852,-5.3686,8.0775;-3.6037,-1.4067,6.1632;-2.1024,-.1848,7.535;-1.2664,.5224,7.4566;-6.9569,.3122,7.4176;-7.4835,.5133,8.3706;-6.7905,-.7777,7.346;-7.6331,.6035,6.5925;-5.6262,1.0553,7.3432;-5.1312,.8064,6.3918;-5.786,2.1475,7.3306;-4.6904,.7078,8.4949;-4.5705,-.3868,8.571;-5.1493,1.0452,9.4501;-3.321,1.3938,8.3901;-3.1854,2.4475,7.7517;-2.7017,1.2228,9.312;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725936769362</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">0.000067201551 0.000016888408 0.019007298667 0.004217016566</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.006696274003 0.004464182669</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.015642075 -0.000126774 0.000067707 0.000124815 0.000244405 0.000413032 0.000525335 0.000947630 0.001028809 0.001284768 0.001903791 0.002475142 0.003177470 0.004116084 0.004910525 0.005403203 0.006154593 0.006739404 0.007425046 0.007970519 0.008990380 0.010346483 0.012037297 0.012573229 0.016188621 0.019931994 0.023453967 0.026186029 0.027342332 0.031432370 0.032596665 0.032939769 0.035548272 0.037605773 0.040845009 0.045956439 0.046326509 0.047031314 0.048739216 0.050652238 0.051295852 0.051435923 0.051920884 0.052590342 0.052906754 0.055841258 0.056681950 0.058922978 0.060029654 0.061248412 0.067296147 0.068220595 0.073087381 0.076072635 0.077307883 0.077776441 0.080923630 0.083947949 0.086658172 0.086896669 0.090414587 0.101115474 0.103765796 0.104035286 0.107668094 0.112739780 0.114097114 0.115931381 0.119832564 0.122263826 0.130601167 0.133815902 0.139025939 0.148117344 0.152889309 0.157580300 0.160196062 0.165820224 0.171475497 0.174285810 0.178084218 0.181544251 0.195579074 0.205136833 0.209010200 0.213789125 0.218361777 0.231347962 0.246621524 0.260325792 0.310133078 0.324271079 0.350837228 0.358062948 0.409278281 0.450169945 0.499330383 0.550253347 0.562553463 0.595505634 0.637611273 0.641524318 0.678795705 0.735127849 0.744491322 0.746015609 0.753883509 0.764987945 0.776253073 0.781602415 0.782918100 0.785760913 0.794665177 0.804598876 0.817046150 0.820904800 0.825761494 0.829966678 0.845604153 0.852705764 0.855707181 0.865392775 0.891025898 0.891763299 0.897939958 0.915622106 0.916915034 0.922741496 0.942863533 0.985634325 1.377337594 1.454757163</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">65</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.09347212" y3="1.44176786" z3="2.2422354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.83252549" y3="2.171242" z3="1.45375311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.1043512" y3="1.69008388" z3="2.60782784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.14720155" y3="0.44102459" z3="1.77473747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.0708427" y3="1.45848041" z3="3.3777961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.0639584" y3="2.46104336" z3="3.84604058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05960686" y3="1.30668545" z3="2.95276268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31799681" y3="0.40759606" z3="4.46509367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48632189" y3="0.45037297" z3="5.19150573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.2819373" y3="-0.60365606" z3="4.01340676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64103942" y3="0.57416679" z3="5.21874763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.49001203" y3="0.43665839" z3="4.52659907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70146071" y3="1.58751467" z3="5.66317715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81495307" y3="-0.45468092" z3="6.33756267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.9669697" y3="-1.26029188" z3="8.57944327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78969492" y3="-1.98335605" z3="8.43150136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.10128875" y3="-0.83944703" z3="9.60067788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62067616" y3="-2.00520572" z3="8.56796811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60076302" y3="-2.74166633" z3="9.39693548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.18800908" y3="-1.28119126" z3="8.78932538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28199884" y3="-2.70895685" z3="7.24913391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70229598" y3="-3.21013685" z3="7.35794352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16181116" y3="-1.94174001" z3="6.4627758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.3205718" y3="-3.72741734" z3="6.76538983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.95525919" y3="-4.17362054" z3="5.82030912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.25640466" y3="-3.19378092" z3="6.51889018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61042513" y3="-4.84649216" z3="7.76440628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09312077" y3="-4.45467044" z3="8.67715311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.29367932" y3="-5.59924247" z3="7.33108684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68365604" y3="-5.36843329" z3="8.07370481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60583869" y3="-1.40497816" z3="6.16629619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10343395" y3="-0.18419293" z3="7.53794229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26634018" y3="0.52169896" z3="7.45895284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.95095954" y3="0.31029326" z3="7.40812552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48126042" y3="0.50058568" z3="8.36099154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.77763732" y3="-0.77816289" z3="7.32701855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62623501" y3="0.60550067" z3="6.58343382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62412429" y3="1.06149175" z3="7.34416717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.12473112" y3="0.82384214" z3="6.39188782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78933454" y3="2.15279384" z3="7.33951984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68972424" y3="0.70913164" z3="8.49572849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57166667" y3="-0.38601863" z3="8.56841235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14886873" y3="1.04428908" z3="9.45160696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.3190223" y3="1.39307406" z3="8.39323508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18153232" y3="2.44771318" z3="7.75645042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70156553" y3="1.22074423" z3="9.31622863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0935,1.4418,2.2422;-1.8325,2.1712,1.4538;-3.1044,1.6901,2.6078;-2.1472,.441,1.7747;-1.0708,1.4585,3.3778;-1.064,2.461,3.846;-.0596,1.3067,2.9528;-1.318,.4076,4.4651;-.4863,.4504,5.1915;-1.2819,-.6037,4.0134;-2.641,.5742,5.2187;-3.49,.4367,4.5266;-2.7015,1.5875,5.6632;-2.815,-.4547,6.3376;-1.967,-1.2603,8.5794;-2.7897,-1.9834,8.4315;-2.1013,-.8394,9.6007;-.6207,-2.0052,8.568;-.6008,-2.7417,9.3969;.188,-1.2812,8.7893;-.282,-2.709,7.2491;.7023,-3.2101,7.3579;-.1618,-1.9417,6.4628;-1.3206,-3.7274,6.7654;-.9553,-4.1736,5.8203;-2.2564,-3.1938,6.5189;-1.6104,-4.8465,7.7644;-2.0931,-4.4547,8.6772;-2.2937,-5.5992,7.3311;-.6837,-5.3684,8.0737;-3.6058,-1.405,6.1663;-2.1034,-.1842,7.5379;-1.2663,.5217,7.459;-6.951,.3103,7.4081;-7.4813,.5006,8.361;-6.7776,-.7782,7.327;-7.6262,.6055,6.5834;-5.6241,1.0615,7.3442;-5.1247,.8238,6.3919;-5.7893,2.1528,7.3395;-4.6897,.7091,8.4957;-4.5717,-.386,8.5684;-5.1489,1.0443,9.4516;-3.319,1.3931,8.3932;-3.1815,2.4477,7.7565;-2.7016,1.2207,9.3162;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725936253308</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">0.000596577416 0.000091635915 0.011930278225 0.002977669543</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">-0.015644262 0.000051563 0.000065108 0.000147814 0.000256515 0.000429444 0.000536549 0.000947684 0.001028963 0.001284830 0.001900753 0.002468135 0.003175178 0.004114428 0.004911036 0.005400443 0.006150332 0.006733276 0.007422988 0.007968458 0.008989756 0.010346263 0.012035965 0.012572511 0.016188559 0.019931620 0.023453851 0.026185899 0.027342516 0.031432435 0.032596622 0.032939852 0.035548400 0.037615360 0.040845506 0.045956809 0.046326468 0.047035610 0.048739120 0.050652273 0.051295861 0.051435937 0.051921117 0.052595425 0.052906043 0.055839548 0.056681851 0.058922706 0.060027496 0.061247741 0.067297093 0.068220159 0.073087206 0.076072608 0.077306529 0.077776409 0.080923166 0.083950576 0.086661225 0.086895511 0.090414390 0.101115491 0.103765742 0.104035360 0.107668116 0.112739693 0.114096994 0.115931788 0.119926566 0.122272298 0.130603558 0.133815916 0.139025932 0.148116355 0.152921247 0.157683717 0.160228371 0.165819225 0.171475425 0.174285833 0.178084185 0.181544659 0.195624856 0.205149041 0.209012116 0.213784995 0.218352703 0.231347731 0.246631392 0.260344784 0.310134326 0.324269982 0.350837125 0.358063079 0.409279088 0.450170409 0.499331609 0.550271421 0.562554665 0.595505949 0.637612271 0.641530947 0.678795821 0.735128862 0.744491681 0.746025162 0.753883595 0.764988043 0.776253246 0.781605106 0.782918273 0.785770473 0.794666989 0.804856312 0.817046292 0.820904449 0.825763638 0.830106539 0.845605433 0.852732667 0.855710085 0.865393838 0.891039630 0.891848439 0.897940871 0.915623278 0.916914961 0.922741682 0.942886560 0.985634802 1.377339213 1.454757131</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">66</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.08882469" y3="1.44430857" z3="2.24133924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.82789921" y3="2.17516869" z3="1.45415026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10096549" y3="1.68994861" z3="2.6051481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.13933636" y3="0.44398127" z3="1.77270352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06861129" y3="1.46211569" z3="3.37897293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.06462017" y3="2.46428219" z3="3.84799477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05623672" y3="1.31262042" z3="2.95590094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31595134" y3="0.40998748" z3="4.46499204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48566448" y3="0.45367931" z3="5.19288639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.2772243" y3="-0.60083694" z3="4.01262308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.6405874" y3="0.57365905" z3="5.21648315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48820273" y3="0.43424354" z3="4.5230713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70387826" y3="1.58695468" z3="5.66061242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81404498" y3="-0.45518293" z3="6.33542609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.96582286" y3="-1.25945401" z3="8.5778142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78906383" y3="-1.98221799" z3="8.43124386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.0989336" y3="-0.83768526" z3="9.59883066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61995191" y3="-2.00514426" z3="8.56565503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59940183" y3="-2.74057727" z3="9.39551526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.18936239" y3="-1.28126061" z3="8.78509315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28326283" y3="-2.71075379" z3="7.24732354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70099268" y3="-3.21213551" z3="7.3555387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16383641" y3="-1.94462645" z3="6.45979719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.32280538" y3="-3.72948687" z3="6.76628203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.95859434" y3="-4.17744457" z3="5.82164687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.25850574" y3="-3.19567881" z3="6.51972241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61232098" y3="-4.8467656" z3="7.76738813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09437848" y3="-4.45331721" z3="8.67964049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.29590866" y3="-5.60010028" z3="7.3358202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68558985" y3="-5.36837701" z3="8.0770662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60461943" y3="-1.40585201" z3="6.16430128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10263787" y3="-0.1841704" z3="7.53561231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26629167" y3="0.522608" z3="7.45683483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.95430633" y3="0.30972093" z3="7.41458067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48214" y3="0.50573378" z3="8.36799064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.78441847" y3="-0.77934403" z3="7.33894883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63085022" y3="0.60219567" z3="6.59011594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62577384" y3="1.05698453" z3="7.34386859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.1292068" y3="0.81294177" z3="6.39198923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78860156" y3="2.14879545" z3="7.33468787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.6898969" y3="0.70820526" z3="8.4952322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57027508" y3="-0.38653198" z3="8.57018208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1486533" y3="1.04470647" z3="9.45082619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32031899" y3="1.39388726" z3="8.39067466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18453918" y3="2.44776036" z3="7.75250825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70137009" y3="1.22291104" z3="9.31285253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0888,1.4443,2.2413;-1.8279,2.1752,1.4542;-3.101,1.6899,2.6051;-2.1393,.444,1.7727;-1.0686,1.4621,3.379;-1.0646,2.4643,3.848;-.0562,1.3126,2.9559;-1.316,.41,4.465;-.4857,.4537,5.1929;-1.2772,-.6008,4.0126;-2.6406,.5737,5.2165;-3.4882,.4342,4.5231;-2.7039,1.587,5.6606;-2.814,-.4552,6.3354;-1.9658,-1.2595,8.5778;-2.7891,-1.9822,8.4312;-2.0989,-.8377,9.5988;-.62,-2.0051,8.5657;-.5994,-2.7406,9.3955;.1894,-1.2813,8.7851;-.2833,-2.7108,7.2473;.701,-3.2121,7.3555;-.1638,-1.9446,6.4598;-1.3228,-3.7295,6.7663;-.9586,-4.1774,5.8216;-2.2585,-3.1957,6.5197;-1.6123,-4.8468,7.7674;-2.0944,-4.4533,8.6796;-2.2959,-5.6001,7.3358;-.6856,-5.3684,8.0771;-3.6046,-1.4059,6.1643;-2.1026,-.1842,7.5356;-1.2663,.5226,7.4568;-6.9543,.3097,7.4146;-7.4821,.5057,8.368;-6.7844,-.7793,7.3389;-7.6309,.6022,6.5901;-5.6258,1.057,7.3439;-5.1292,.8129,6.392;-5.7886,2.1488,7.3347;-4.6899,.7082,8.4952;-4.5703,-.3865,8.5702;-5.1487,1.0447,9.4508;-3.3203,1.3939,8.3907;-3.1845,2.4478,7.7525;-2.7014,1.2229,9.3129;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725936834777</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">0.000041655556 0.000005741669 0.022686362914 0.004593254853</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.010802880564 0.007201920376</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.015645849 -0.000019552 0.000070375 0.000146817 0.000235461 0.000444552 0.000536506 0.000949574 0.001027658 0.001284815 0.001907971 0.002465178 0.003176459 0.004115306 0.004910680 0.005401321 0.006150245 0.006725009 0.007425072 0.007966525 0.008989251 0.010346202 0.012035872 0.012572485 0.016188553 0.019932135 0.023453979 0.026185920 0.027342699 0.031432529 0.032596660 0.032939975 0.035548474 0.037620995 0.040845828 0.045957161 0.046326526 0.047037372 0.048739073 0.050652443 0.051296138 0.051436037 0.051921383 0.052602198 0.052905991 0.055839445 0.056682301 0.058922913 0.060027811 0.061248421 0.067300061 0.068220204 0.073087189 0.076072665 0.077306513 0.077776450 0.080923464 0.083953006 0.086664402 0.086899735 0.090414591 0.101115616 0.103766112 0.104035402 0.107668069 0.112739769 0.114096983 0.115932249 0.120021268 0.122292030 0.130606082 0.133815972 0.139025812 0.148116797 0.152960167 0.157763740 0.160257103 0.165819721 0.171475366 0.174285972 0.178084179 0.181544819 0.195676196 0.205157300 0.209018829 0.213790284 0.218354243 0.231362002 0.246639415 0.260378063 0.310136516 0.324273142 0.350837861 0.358068133 0.409280913 0.450170713 0.499333057 0.550285367 0.562555745 0.595506440 0.637612943 0.641536580 0.678795942 0.735129553 0.744491968 0.746033372 0.753883743 0.764988125 0.776253333 0.781606295 0.782918444 0.785781283 0.794668358 0.805106999 0.817046450 0.820904964 0.825766542 0.830237997 0.845606287 0.852763696 0.855713814 0.865396351 0.891047144 0.891893161 0.897941375 0.915623726 0.916916129 0.922741640 0.942911392 0.985635242 1.377341026 1.454757781</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">67</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.08867639" y3="1.44804486" z3="2.24102501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.82994869" y3="2.181293" z3="1.45531261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10225965" y3="1.68886349" z3="2.60411171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.13451041" y3="0.4482544" z3="1.77067738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06977123" y3="1.46825451" z3="3.37986816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.0702781" y3="2.46978759" z3="3.85031944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05632693" y3="1.32337715" z3="2.95771923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31425093" y3="0.41365631" z3="4.46418977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48488624" y3="0.45946681" z3="5.19302496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.27124651" y3="-0.59639301" z3="4.01044919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64030857" y3="0.57162636" z3="5.21438747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48661727" y3="0.42962572" z3="4.51988848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70769213" y3="1.58448326" z3="5.65895493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81194446" y3="-0.4582803" z3="6.33273208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.96478197" y3="-1.26141849" z3="8.57605008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78768643" y3="-1.98449081" z3="8.42919694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.0990314" y3="-0.83894595" z3="9.59662989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61877212" y3="-2.00687617" z3="8.56601326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59887626" y3="-2.74134278" z3="9.39674035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.19021279" y3="-1.28262883" z3="8.78534715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28082123" y3="-2.71400954" z3="7.24887454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70327103" y3="-3.21536744" z3="7.35863824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16060893" y3="-1.94877885" z3="6.46060971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.32002279" y3="-3.73317628" z3="6.76809203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.95483435" y3="-4.182635" z3="5.82456667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.25528694" y3="-3.19941902" z3="6.51968833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61096809" y3="-4.8489118" z3="7.7704767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09393968" y3="-4.45395402" z3="8.68163557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.29432463" y3="-5.60269339" z3="7.33923655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68469238" y3="-5.37035973" z3="8.08196126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60140735" y3="-1.40986923" z3="6.16111091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10101438" y3="-0.18699552" z3="7.53295694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26566154" y3="0.52103361" z3="7.45511274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.9614893" y3="0.31788665" z3="7.42100027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.485643" y3="0.52842014" z3="8.37307911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.80175538" y3="-0.77366905" z3="7.3557202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63691873" y3="0.60839431" z3="6.59481654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.6264973" y3="1.05320881" z3="7.34048033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.13405868" y3="0.79669665" z3="6.38937938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77987071" y3="2.1461712" z3="7.32266761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69065291" y3="0.70635445" z3="8.49239812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57061315" y3="-0.38831722" z3="8.56899153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14960941" y3="1.04431623" z3="9.44746297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32139585" y3="1.39248157" z3="8.3877241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18550166" y3="2.4458936" z3="7.74908345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70199857" y3="1.22139797" z3="9.30948636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0887,1.448,2.241;-1.8299,2.1813,1.4553;-3.1023,1.6889,2.6041;-2.1345,.4483,1.7707;-1.0698,1.4683,3.3799;-1.0703,2.4698,3.8503;-.0563,1.3234,2.9577;-1.3143,.4137,4.4642;-.4849,.4595,5.193;-1.2712,-.5964,4.0104;-2.6403,.5716,5.2144;-3.4866,.4296,4.5199;-2.7077,1.5845,5.659;-2.8119,-.4583,6.3327;-1.9648,-1.2614,8.5761;-2.7877,-1.9845,8.4292;-2.099,-.8389,9.5966;-.6188,-2.0069,8.566;-.5989,-2.7413,9.3967;.1902,-1.2826,8.7853;-.2808,-2.714,7.2489;.7033,-3.2154,7.3586;-.1606,-1.9488,6.4606;-1.32,-3.7332,6.7681;-.9548,-4.1826,5.8246;-2.2553,-3.1994,6.5197;-1.611,-4.8489,7.7705;-2.0939,-4.454,8.6816;-2.2943,-5.6027,7.3392;-.6847,-5.3704,8.082;-3.6014,-1.4099,6.1611;-2.101,-.187,7.533;-1.2657,.521,7.4551;-6.9615,.3179,7.421;-7.4856,.5284,8.3731;-6.8018,-.7737,7.3557;-7.6369,.6084,6.5948;-5.6265,1.0532,7.3405;-5.1341,.7967,6.3894;-5.7799,2.1462,7.3227;-4.6907,.7064,8.4924;-4.5706,-.3883,8.569;-5.1496,1.0443,9.4475;-3.3214,1.3925,8.3877;-3.1855,2.4459,7.7491;-2.702,1.2214,9.3095;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725936133563</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">0.000524551847 0.000075407674 0.023471411365 0.006556497118</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">-0.015646380 -0.000067117 0.000064132 0.000142305 0.000253976 0.000436763 0.000544220 0.000949219 0.001026362 0.001285782 0.001895493 0.002444430 0.003173776 0.004111449 0.004910555 0.005399658 0.006148236 0.006720316 0.007424042 0.007965909 0.008989177 0.010346173 0.012034727 0.012572163 0.016188563 0.019930725 0.023454055 0.026185876 0.027342823 0.031432392 0.032596633 0.032939933 0.035548517 0.037622875 0.040846023 0.045957537 0.046326567 0.047038005 0.048739078 0.050652476 0.051296504 0.051436062 0.051921432 0.052607570 0.052906667 0.055838394 0.056682954 0.058922972 0.060028115 0.061249878 0.067299478 0.068220240 0.073087500 0.076072751 0.077306721 0.077776716 0.080923719 0.083953558 0.086662067 0.086902152 0.090414821 0.101115695 0.103766360 0.104035557 0.107668071 0.112739882 0.114097031 0.115932701 0.120096094 0.122305175 0.130607677 0.133816015 0.139026064 0.148117425 0.152984599 0.157821033 0.160280151 0.165820225 0.171475618 0.174286086 0.178084119 0.181545432 0.195717251 0.205152856 0.209022456 0.213795008 0.218357031 0.231361058 0.246638895 0.260382017 0.310137336 0.324274204 0.350838340 0.358055627 0.409281942 0.450171357 0.499334516 0.550285599 0.562556764 0.595506823 0.637613773 0.641541856 0.678795885 0.735130261 0.744492102 0.746039287 0.753883850 0.764988165 0.776253505 0.781606906 0.782918497 0.785788016 0.794669624 0.805292542 0.817046581 0.820905355 0.825768475 0.830341950 0.845606843 0.852781969 0.855716416 0.865396949 0.891047725 0.891885461 0.897942216 0.915623882 0.916916358 0.922741660 0.942930000 0.985635886 1.377342230 1.454758213</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">68</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.08438917" y3="1.45451861" z3="2.24160384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.82540395" y3="2.18947288" z3="1.45759035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.09882077" y3="1.69342752" z3="2.60364747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.12821298" y3="0.45550238" z3="1.76940868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06724196" y3="1.4740371" z3="3.38195798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.06952861" y3="2.4748365" z3="3.85397358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05298779" y3="1.33086095" z3="2.96112082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31222576" y3="0.41759193" z3="4.46432037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48402564" y3="0.46337425" z3="5.19443199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.26721732" y3="-0.59178358" z3="4.00922773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63961027" y3="0.57295219" z3="5.21281328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48491161" y3="0.4287009" z3="4.51755027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70969664" y3="1.58594091" z3="5.65677217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81021824" y3="-0.45619949" z3="6.33201984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.95914628" y3="-1.25664469" z3="8.57525804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78454214" y3="-1.9781667" z3="8.4344787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.08644333" y3="-0.83206509" z3="9.59585785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61490783" y3="-2.00530064" z3="8.55841791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59067403" y3="-2.73648713" z3="9.39197933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.1972922" y3="-1.28190048" z3="8.76900197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28803933" y3="-2.71864339" z3="7.24164773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69619087" y3="-3.22089695" z3="7.34616227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17263898" y3="-1.95703625" z3="6.44904537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.33247326" y3="-3.73844407" z3="6.7731872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.97460897" y3="-4.19335778" z3="5.82935892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.26815807" y3="-3.20383698" z3="6.52827138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61872963" y3="-4.84864182" z3="7.78322636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09448551" y3="-4.44831209" z3="8.69587521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.30661332" y3="-5.60320274" z3="7.36051445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.69140768" y3="-5.37043868" z3="8.09082195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59982491" y3="-1.40798228" z3="6.16207982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.09861785" y3="-0.18325972" z3="7.53153303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26417147" y3="0.52570447" z3="7.45241106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.95663392" y3="0.30568051" z3="7.41740807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48222415" y3="0.50494873" z3="8.37207045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.78911339" y3="-0.7838538" z3="7.34513748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63486855" y3="0.59636374" z3="6.59389007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62719579" y3="1.05059479" z3="7.34113287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.13349371" y3="0.8030887" z3="6.38874092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78893172" y3="2.14289061" z3="7.32997897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68909704" y3="0.70376599" z3="8.49122716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.56665386" y3="-0.39058807" z3="8.56565857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14764229" y3="1.03872597" z3="9.44744341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32149346" y3="1.39322579" z3="8.38569464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18860981" y3="2.44669855" z3="7.74640824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70152088" y3="1.2245947" z3="9.30753047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0844,1.4545,2.2416;-1.8254,2.1895,1.4576;-3.0988,1.6934,2.6036;-2.1282,.4555,1.7694;-1.0672,1.474,3.382;-1.0695,2.4748,3.854;-.053,1.3309,2.9611;-1.3122,.4176,4.4643;-.484,.4634,5.1944;-1.2672,-.5918,4.0092;-2.6396,.573,5.2128;-3.4849,.4287,4.5176;-2.7097,1.5859,5.6568;-2.8102,-.4562,6.332;-1.9591,-1.2566,8.5753;-2.7845,-1.9782,8.4345;-2.0864,-.8321,9.5959;-.6149,-2.0053,8.5584;-.5907,-2.7365,9.392;.1973,-1.2819,8.769;-.288,-2.7186,7.2416;.6962,-3.2209,7.3462;-.1726,-1.957,6.449;-1.3325,-3.7384,6.7732;-.9746,-4.1934,5.8294;-2.2682,-3.2038,6.5283;-1.6187,-4.8486,7.7832;-2.0945,-4.4483,8.6959;-2.3066,-5.6032,7.3605;-.6914,-5.3704,8.0908;-3.5998,-1.408,6.1621;-2.0986,-.1833,7.5315;-1.2642,.5257,7.4524;-6.9566,.3057,7.4174;-7.4822,.5049,8.3721;-6.7891,-.7839,7.3451;-7.6349,.5964,6.5939;-5.6272,1.0506,7.3411;-5.1335,.8031,6.3887;-5.7889,2.1429,7.33;-4.6891,.7038,8.4912;-4.5667,-.3906,8.5657;-5.1476,1.0387,9.4474;-3.3215,1.3932,8.3857;-3.1886,2.4467,7.7464;-2.7015,1.2246,9.3075;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725935112279</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">0.000892031883 0.000126137995 0.036874178698 0.008564929488</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">-0.015646920 -0.000071177 0.000082974 0.000129518 0.000246363 0.000436313 0.000545458 0.000951028 0.001026724 0.001286222 0.001883433 0.002423969 0.003170808 0.004109060 0.004910447 0.005396220 0.006144974 0.006720010 0.007423863 0.007965990 0.008988675 0.010345957 0.012033097 0.012572034 0.016188531 0.019929751 0.023454055 0.026185806 0.027342860 0.031432294 0.032596614 0.032939880 0.035548556 0.037623330 0.040846095 0.045957609 0.046326572 0.047038140 0.048738848 0.050652396 0.051296249 0.051435933 0.051921416 0.052612041 0.052906706 0.055835297 0.056683299 0.058923523 0.060027173 0.061249402 0.067297069 0.068220161 0.073087147 0.076072727 0.077306508 0.077776679 0.080923993 0.083952797 0.086660192 0.086901041 0.090414815 0.101115689 0.103766199 0.104035006 0.107667954 0.112740046 0.114096972 0.115932679 0.120141985 0.122312766 0.130608955 0.133815985 0.139025439 0.148117454 0.153001621 0.157853887 0.160291907 0.165819979 0.171475305 0.174286089 0.178084114 0.181544937 0.195734561 0.205149624 0.209022304 0.213793549 0.218357315 0.231360260 0.246637205 0.260368989 0.310137199 0.324274294 0.350838428 0.358046186 0.409282423 0.450171334 0.499334243 0.550292369 0.562556767 0.595506827 0.637613640 0.641542391 0.678796281 0.735130472 0.744492170 0.746043870 0.753883951 0.764988146 0.776253554 0.781607324 0.782918539 0.785788527 0.794669507 0.805420497 0.817046559 0.820905400 0.825769118 0.830401429 0.845607271 0.852785585 0.855717355 0.865397267 0.891051609 0.891911861 0.897942485 0.915624252 0.916916439 0.922741535 0.942936996 0.985636077 1.377343480 1.454758326</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">69</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.09281786" y3="1.47661821" z3="2.24885574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.82862813" y3="2.21305869" z3="1.46799046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.09949604" y3="1.7303017" z3="2.62238893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.15835695" y3="0.48210445" z3="1.76957373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06485359" y3="1.47023625" z3="3.37983375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.04783608" y3="2.46674947" z3="3.86067198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05665406" y3="1.31555806" z3="2.94859728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31582135" y3="0.40809625" z3="4.45523003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48448274" y3="0.44094663" z3="5.1826065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.28204746" y3="-0.59840892" z3="3.99289525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63911952" y3="0.57046037" z3="5.20933095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48773778" y3="0.43044011" z3="4.51725952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.7027126" y3="1.58376655" z3="5.65343873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81013397" y3="-0.45751356" z3="6.3294519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.96070716" y3="-1.25480217" z3="8.57450024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78599453" y3="-1.97627185" z3="8.43361556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.08966049" y3="-0.8284688" z3="9.59404207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61688271" y3="-2.00397431" z3="8.56159083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59451426" y3="-2.73344473" z3="9.39660267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.19513382" y3="-1.28066199" z3="8.77217685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.2879547" y3="-2.7203618" z3="7.24731487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.6954446" y3="-3.22343632" z3="7.35505259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.1701684" y3="-1.96070303" z3="6.45335427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.33221028" y3="-3.74003828" z3="6.77909433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.9722048" y3="-4.19841514" z3="5.83797605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.26645889" y3="-3.20497687" z3="6.52988422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.62291897" y3="-4.84646683" z3="7.79176535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.10206179" y3="-4.44257133" z3="8.70089094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.30941676" y3="-5.60205799" z3="7.36908484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.69715459" y3="-5.36767153" z3="8.10494077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59958658" y3="-1.40937049" z3="6.16058255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.09866047" y3="-0.18291275" z3="7.52894685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26278246" y3="0.52419832" z3="7.4479622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.94874457" y3="0.29230583" z3="7.41203031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47509942" y3="0.48398638" z3="8.36613027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.77112862" y3="-0.79568739" z3="7.33352324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62900652" y3="0.58206971" z3="6.58942911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62513016" y3="1.04881258" z3="7.339548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.1277621" y3="0.80832456" z3="6.38684017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79460469" y3="2.13910967" z3="7.32987228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68559351" y3="0.70593427" z3="8.4897255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.56300978" y3="-0.38840753" z3="8.56716724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14319408" y3="1.04365152" z3="9.4454396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.31789835" y3="1.39463624" z3="8.38020614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18619162" y3="2.44690335" z3="7.73832787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.69714788" y3="1.22881067" z3="9.30214571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0928,1.4766,2.2489;-1.8286,2.2131,1.468;-3.0995,1.7303,2.6224;-2.1584,.4821,1.7696;-1.0649,1.4702,3.3798;-1.0478,2.4667,3.8607;-.0567,1.3156,2.9486;-1.3158,.4081,4.4552;-.4845,.4409,5.1826;-1.282,-.5984,3.9929;-2.6391,.5705,5.2093;-3.4877,.4304,4.5173;-2.7027,1.5838,5.6534;-2.8101,-.4575,6.3295;-1.9607,-1.2548,8.5745;-2.786,-1.9763,8.4336;-2.0897,-.8285,9.594;-.6169,-2.004,8.5616;-.5945,-2.7334,9.3966;.1951,-1.2807,8.7722;-.288,-2.7204,7.2473;.6954,-3.2234,7.3551;-.1702,-1.9607,6.4534;-1.3322,-3.74,6.7791;-.9722,-4.1984,5.838;-2.2665,-3.205,6.5299;-1.6229,-4.8465,7.7918;-2.1021,-4.4426,8.7009;-2.3094,-5.6021,7.3691;-.6972,-5.3677,8.1049;-3.5996,-1.4094,6.1606;-2.0987,-.1829,7.5289;-1.2628,.5242,7.448;-6.9487,.2923,7.412;-7.4751,.484,8.3661;-6.7711,-.7957,7.3335;-7.629,.5821,6.5894;-5.6251,1.0488,7.3395;-5.1278,.8083,6.3868;-5.7946,2.1391,7.3299;-4.6856,.7059,8.4897;-4.563,-.3884,8.5672;-5.1432,1.0437,9.4454;-3.3179,1.3946,8.3802;-3.1862,2.4469,7.7383;-2.6971,1.2288,9.3021;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725932684738</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">0.001397600949 0.000192785411 0.028993192020 0.008512092764</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">-0.015650928 -0.000236928 0.000067258 0.000134642 0.000247601 0.000439171 0.000542848 0.000951158 0.001028173 0.001287893 0.001885339 0.002423463 0.003170190 0.004108969 0.004910755 0.005396080 0.006144743 0.006719636 0.007424248 0.007965767 0.008988843 0.010345949 0.012033109 0.012572093 0.016188554 0.019929767 0.023453994 0.026185900 0.027342947 0.031432290 0.032596698 0.032939882 0.035548612 0.037628269 0.040846247 0.045957617 0.046326559 0.047037372 0.048738969 0.050652322 0.051296192 0.051435931 0.051921694 0.052617297 0.052908759 0.055836577 0.056683682 0.058924269 0.060030169 0.061249602 0.067298183 0.068219756 0.073088515 0.076072644 0.077307610 0.077776546 0.080924591 0.083952493 0.086659900 0.086900526 0.090414739 0.101116029 0.103766349 0.104035227 0.107668002 0.112739851 0.114097005 0.115932825 0.120223324 0.122336640 0.130613784 0.133816050 0.139026274 0.148116878 0.153036684 0.157914613 0.160319174 0.165820283 0.171476490 0.174286095 0.178084156 0.181545502 0.195769923 0.205147767 0.209022780 0.213803513 0.218356440 0.231360313 0.246641113 0.260366566 0.310136922 0.324274851 0.350840233 0.358045222 0.409283417 0.450171565 0.499334429 0.550324398 0.562558083 0.595506855 0.637613728 0.641546402 0.678796504 0.735131583 0.744492091 0.746053332 0.753884089 0.764988185 0.776253570 0.781607616 0.782918532 0.785789943 0.794669895 0.805654406 0.817046581 0.820906863 0.825772528 0.830533579 0.845607465 0.852804548 0.855722466 0.865400809 0.891056917 0.891959670 0.897943012 0.915624693 0.916917010 0.922742240 0.942952693 0.985636444 1.377344096 1.454759196</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">70</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.10369228" y3="1.46512591" z3="2.25124636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.8395923" y3="2.197557" z3="1.46658769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10757228" y3="1.72448667" z3="2.6282879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.17573156" y3="0.46929715" z3="1.77593368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.07093028" y3="1.45829614" z3="3.37749233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.04769449" y3="2.45622214" z3="3.85486675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.06532225" y3="1.29811832" z3="2.9422346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.32173524" y3="0.40073204" z3="4.45737775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48714641" y3="0.43218236" z3="5.181046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.29463025" y3="-0.60736867" z3="3.99809982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64108632" y3="0.5713209" z3="5.2166299">
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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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.96288985" y3="-4.18429028" z3="5.83075223">
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a39" x3="-5.1165945" y3="0.83486691" z3="6.38727633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="O" id="a45" x3="-3.17871974" y3="2.44758055" z3="7.75112839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.69888384" y3="1.22296844" z3="9.31282825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.1037,1.4651,2.2512;-1.8396,2.1976,1.4666;-3.1076,1.7245,2.6283;-2.1757,.4693,1.7759;-1.0709,1.4583,3.3775;-1.0477,2.4562,3.8549;-.0653,1.2981,2.9422;-1.3217,.4007,4.4574;-.4871,.4322,5.181;-1.2946,-.6074,3.9981;-2.6411,.5713,5.2166;-3.4931,.4363,4.5277;-2.697,1.585,5.661;-2.8137,-.4563,6.3367;-1.9639,-1.2574,8.5798;-2.7877,-1.98,8.4353;-2.0959,-.8339,9.6003;-.6184,-2.0037,8.5677;-.597,-2.7366,9.3998;.1916,-1.2795,8.7838;-.2841,-2.7136,7.251;.6998,-3.2156,7.3595;-.1649,-1.95,6.4609;-1.3254,-3.7328,6.7744;-.9629,-4.1843,5.8308;-2.2608,-3.1987,6.5272;-1.6151,-4.8464,7.7796;-2.0945,-4.4492,8.6918;-2.3012,-5.5998,7.3516;-.6886,-5.3689,8.0889;-3.6046,-1.407,6.1677;-2.1013,-.1835,7.5362;-1.264,.522,7.4549;-6.9402,.2984,7.3934;-7.4758,.4742,8.348;-6.7571,-.787,7.3045;-7.6163,.5936,6.5697;-5.6201,1.0615,7.3393;-5.1166,.8349,6.3873;-5.796,2.1521,7.343;-4.6864,.7091,8.4916;-4.5683,-.3858,8.5642;-5.1461,1.0437,9.4473;-3.3157,1.3934,8.389;-3.1787,2.4476,7.7511;-2.6989,1.223,9.3128;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725931512605</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">0.001880072462 0.000277882640 0.032763317971 0.008489358523</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">-0.015662833 -0.000083603 -0.000052151 0.000085928 0.000223148 0.000395808 0.000544845 0.000950133 0.001010224 0.001290275 0.001876488 0.002389042 0.003170443 0.004109178 0.004910760 0.005395250 0.006145688 0.006707954 0.007423923 0.007980080 0.008989008 0.010346062 0.012033579 0.012572489 0.016188557 0.019931248 0.023453907 0.026185795 0.027342820 0.031431957 0.032596547 0.032939633 0.035548699 0.037624859 0.040846974 0.045956681 0.046326295 0.047006257 0.048738959 0.050650381 0.051293029 0.051435359 0.051921584 0.052645428 0.052909462 0.055841144 0.056685494 0.058924853 0.060036055 0.061251714 0.067301052 0.068220365 0.073088939 0.076072785 0.077300501 0.077776516 0.080924984 0.083948552 0.086699593 0.086990928 0.090414187 0.101116458 0.103767333 0.104034543 0.107668057 0.112740332 0.114097034 0.115933098 0.120373597 0.122357929 0.130619145 0.133816021 0.139026659 0.148118899 0.153181614 0.158037188 0.160358750 0.165821437 0.171477248 0.174285967 0.178084282 0.181545262 0.195827917 0.205136531 0.209020047 0.213806082 0.218357336 0.231349023 0.246620297 0.260308850 0.310134702 0.324275624 0.350843278 0.358013592 0.409284440 0.450172112 0.499335380 0.550296188 0.562555701 0.595506887 0.637614705 0.641533735 0.678795901 0.735131142 0.744492366 0.746048329 0.753884026 0.764988205 0.776253402 0.781610550 0.782918174 0.785812849 0.794673428 0.806002917 0.817046835 0.820907568 0.825774593 0.830765394 0.845607663 0.852841588 0.855726595 0.865402331 0.891061651 0.892022771 0.897944581 0.915624428 0.916916981 0.922743255 0.943175795 0.985636988 1.377345183 1.454758827</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">71</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.09405224" y3="1.44913277" z3="2.24428873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.83104906" y3="2.18006533" z3="1.45788025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10305524" y3="1.70103722" z3="2.61269395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.15345183" y3="0.45028693" z3="1.77344741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06934325" y3="1.457208" z3="3.37799273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.05745027" y3="2.45800829" z3="3.84991304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05940876" y3="1.30269343" z3="2.95071511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31917827" y3="0.4035921" z3="4.46195625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.4876136" y3="0.44255839" z3="5.18872445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.28508615" y3="-0.60648912" z3="4.00741156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64223329" y3="0.57099719" z3="5.21550293">
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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="-2.70251304" y3="1.58487904" z3="5.65888835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81665703" y3="-0.4563612" z3="6.33562794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.97015417" y3="-1.2596543" z3="8.57866537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.79285089" y3="-1.98254364" z3="8.42955148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.10700641" y3="-0.83730035" z3="9.59901734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62418253" y3="-2.00513314" z3="8.57177165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60762138" y3="-2.74186223" z3="9.40062338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.1841776" y3="-1.28159324" z3="8.79619048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28139732" y3="-2.70850889" z3="7.25373609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70199465" y3="-3.21077151" z3="7.36587044">
                           <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="-1.31930897" y3="-3.72562833" z3="6.76547676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.95119379" y3="-4.17111655" z3="5.82112149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.2540496" y3="-3.19124519" z3="6.51653958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61348546" y3="-4.84554446" z3="7.7623981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09972809" y3="-4.45448174" z3="8.67340349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.29510689" y3="-5.59769996" z3="7.32572522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68828329" y3="-5.36796269" z3="8.07498552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60918936" y3="-1.40573792" z3="6.1662398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10373589" y3="-0.18542396" z3="7.53496335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26552109" y3="0.51897043" z3="7.45470796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.94654019" y3="0.30282858" z3="7.4116406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47805616" y3="0.49571499" z3="8.36401789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.76836574" y3="-0.78494156" z3="7.33729337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62317109" y3="0.58989148" z3="6.58545081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62318186" y3="1.05945151" z3="7.34436185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.12346371" y3="0.82160151" z3="6.39179072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79252591" y3="2.149819" z3="7.33640188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68674654" y3="0.71360636" z3="8.49637103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.56810236" y3="-0.38128379" z3="8.57445738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14459397" y3="1.05323299" z3="9.45148904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.31652137" y3="1.39733865" z3="8.38869329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.1799523" y3="2.4496204" z3="7.7480538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.69626922" y3="1.22707607" z3="9.31020968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0941,1.4491,2.2443;-1.831,2.1801,1.4579;-3.1031,1.701,2.6127;-2.1535,.4503,1.7734;-1.0693,1.4572,3.378;-1.0575,2.458,3.8499;-.0594,1.3027,2.9507;-1.3192,.4036,4.462;-.4876,.4426,5.1887;-1.2851,-.6065,4.0074;-2.6422,.571,5.2155;-3.4912,.4331,4.5234;-2.7025,1.5849,5.6589;-2.8167,-.4564,6.3356;-1.9702,-1.2597,8.5787;-2.7929,-1.9825,8.4296;-2.107,-.8373,9.599;-.6242,-2.0051,8.5718;-.6076,-2.7419,9.4006;.1842,-1.2816,8.7962;-.2814,-2.7085,7.2537;.702,-3.2108,7.3659;-.1575,-1.9409,6.4682;-1.3193,-3.7256,6.7655;-.9512,-4.1711,5.8211;-2.254,-3.1912,6.5165;-1.6135,-4.8455,7.7624;-2.0997,-4.4545,8.6734;-2.2951,-5.5977,7.3257;-.6883,-5.368,8.075;-3.6092,-1.4057,6.1662;-2.1037,-.1854,7.535;-1.2655,.519,7.4547;-6.9465,.3028,7.4116;-7.4781,.4957,8.364;-6.7684,-.7849,7.3373;-7.6232,.5899,6.5855;-5.6232,1.0595,7.3444;-5.1235,.8216,6.3918;-5.7925,2.1498,7.3364;-4.6867,.7136,8.4964;-4.5681,-.3813,8.5745;-5.1446,1.0532,9.4515;-3.3165,1.3973,8.3887;-3.18,2.4496,7.7481;-2.6963,1.2271,9.3102;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725934135797</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">0.001444850198 0.000169355797 0.031708390318 0.008562637801</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">-0.015655763 -0.000090992 0.000071407 0.000108854 0.000238684 0.000388057 0.000540979 0.000947766 0.000985985 0.001289295 0.001743376 0.002306935 0.003160747 0.004090657 0.004910606 0.005383554 0.006136082 0.006410531 0.007424402 0.007968328 0.008988970 0.010345898 0.012032941 0.012572165 0.016188510 0.019931271 0.023453653 0.026185788 0.027342665 0.031431766 0.032596497 0.032939498 0.035548838 0.037626567 0.040847437 0.045954452 0.046326079 0.046937462 0.048739077 0.050648065 0.051289201 0.051435040 0.051919914 0.052652494 0.052908220 0.055843731 0.056686017 0.058928154 0.060035970 0.061254476 0.067300312 0.068219909 0.073088975 0.076072609 0.077297464 0.077776700 0.080925090 0.083947890 0.086705572 0.087008321 0.090413534 0.101116538 0.103767781 0.104034857 0.107668065 0.112740463 0.114097051 0.115933496 0.120441730 0.122348841 0.130619937 0.133815985 0.139026306 0.148122639 0.153307978 0.158086714 0.160377275 0.165821653 0.171477870 0.174285787 0.178084250 0.181545372 0.195856945 0.205153510 0.209018514 0.213807092 0.218368669 0.231343473 0.246619967 0.260310622 0.310134427 0.324275977 0.350844597 0.358012447 0.409287082 0.450172232 0.499335861 0.550265105 0.562553310 0.595506962 0.637614784 0.641487412 0.678794891 0.735129828 0.744492607 0.746030687 0.753883311 0.764988256 0.776253078 0.781610866 0.782918202 0.785747571 0.794673987 0.806236963 0.817046996 0.820907778 0.825776004 0.830910245 0.845607471 0.852848585 0.855727092 0.865401636 0.891062420 0.892042715 0.897944627 0.915621986 0.916916717 0.922743626 0.943376037 0.985636240 1.377343003 1.454759516</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">72</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.08246093" y3="1.4412641" z3="2.23671386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.82424094" y3="2.17278535" z3="1.44924404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.0987254" y3="1.6786633" z3="2.59502625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.12174344" y3="0.43937905" z3="1.76984395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06772315" y3="1.47052193" z3="3.37933483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.07421326" y3="2.4740093" z3="3.84592232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05202432" y3="1.32824439" z3="2.96140971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31158298" y3="0.41904825" z3="4.46681945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.4835617" y3="0.46922517" z3="5.19696342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.26528002" y3="-0.59242767" z3="4.0163828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63935961" y3="0.57636091" z3="5.2142647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48436364" y3="0.43318959" z3="4.51837625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70837259" y3="1.58939559" z3="5.65833587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81237602" y3="-0.45286868" z3="6.33292616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.96593821" y3="-1.25705876" z3="8.57594962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.79099587" y3="-1.97795567" z3="8.43040347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.09734642" y3="-0.83426227" z3="9.59675412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62201866" y3="-2.00621647" z3="8.56347313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60290732" y3="-2.74096817" z3="9.39396795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.18929897" y3="-1.28423959" z3="8.78177328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28794734" y3="-2.71391198" z3="7.2455998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69515843" y3="-3.2175232" z3="7.35370341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16715342" y3="-1.94877767" z3="6.45730385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.33022723" y3="-3.73057364" z3="6.76607311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.96746892" y3="-4.18050432" z3="5.82181634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.26453589" y3="-3.19449942" z3="6.51922329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.62247247" y3="-4.84604944" z3="7.76837256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.10244973" y3="-4.45021116" z3="8.68080895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.30905733" y3="-5.59746049" z3="7.3379625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.69715009" y3="-5.37058043" z3="8.07761626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60311845" y3="-1.40342024" z3="6.16167261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10117723" y3="-0.18212938" z3="7.53322361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26446993" y3="0.52422761" z3="7.45482856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.9501569" y3="0.2978043" z3="7.42200588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48014061" y3="0.49932238" z3="8.37407364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.77619492" y3="-0.79124565" z3="7.3560138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62708284" y3="0.58005217" z3="6.59433832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62471447" y3="1.04986883" z3="7.34613657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.12873696" y3="0.80282174" z3="6.39523253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79271376" y3="2.14151118" z3="7.33293642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68647331" y3="0.71015589" z3="8.49835898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.56430912" y3="-0.38362982" z3="8.58011463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14447695" y3="1.05135044" z3="9.45256542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.31852996" y3="1.39782842" z3="8.38823866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18611699" y3="2.45019043" z3="7.74703717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.69631691" y3="1.22975" z3="9.30874621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0825,1.4413,2.2367;-1.8242,2.1728,1.4492;-3.0987,1.6787,2.595;-2.1217,.4394,1.7698;-1.0677,1.4705,3.3793;-1.0742,2.474,3.8459;-.052,1.3282,2.9614;-1.3116,.419,4.4668;-.4836,.4692,5.197;-1.2653,-.5924,4.0164;-2.6394,.5764,5.2143;-3.4844,.4332,4.5184;-2.7084,1.5894,5.6583;-2.8124,-.4529,6.3329;-1.9659,-1.2571,8.5759;-2.791,-1.978,8.4304;-2.0973,-.8343,9.5968;-.622,-2.0062,8.5635;-.6029,-2.741,9.394;.1893,-1.2842,8.7818;-.2879,-2.7139,7.2456;.6952,-3.2175,7.3537;-.1672,-1.9488,6.4573;-1.3302,-3.7306,6.7661;-.9675,-4.1805,5.8218;-2.2645,-3.1945,6.5192;-1.6225,-4.846,7.7684;-2.1024,-4.4502,8.6808;-2.3091,-5.5975,7.338;-.6972,-5.3706,8.0776;-3.6031,-1.4034,6.1617;-2.1012,-.1821,7.5332;-1.2645,.5242,7.4548;-6.9502,.2978,7.422;-7.4801,.4993,8.3741;-6.7762,-.7912,7.356;-7.6271,.5801,6.5943;-5.6247,1.0499,7.3461;-5.1287,.8028,6.3952;-5.7927,2.1415,7.3329;-4.6865,.7102,8.4984;-4.5643,-.3836,8.5801;-5.1445,1.0514,9.4526;-3.3185,1.3978,8.3882;-3.1861,2.4502,7.747;-2.6963,1.2297,9.3087;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725933782418</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">0.001284915328 0.000196289217 0.034170926677 0.007438970122</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">-0.015656779 -0.000178031 0.000069083 0.000138143 0.000188973 0.000396270 0.000545964 0.000949764 0.000994586 0.001289061 0.001724848 0.002301196 0.003160665 0.004087479 0.004910806 0.005382583 0.006130792 0.006393458 0.007425541 0.007967763 0.008988987 0.010345866 0.012032706 0.012572137 0.016188538 0.019932873 0.023453797 0.026185827 0.027342660 0.031432090 0.032596511 0.032939658 0.035548838 0.037634174 0.040847721 0.045954142 0.046326080 0.046932190 0.048739017 0.050648004 0.051289058 0.051434994 0.051919912 0.052657147 0.052908225 0.055843375 0.056686184 0.058928903 0.060036542 0.061254539 0.067302890 0.068222040 0.073089775 0.076072581 0.077297606 0.077777123 0.080924978 0.083952019 0.086707307 0.087011881 0.090413978 0.101116648 0.103767801 0.104034376 0.107668085 0.112741976 0.114097018 0.115933595 0.120502663 0.122364749 0.130620119 0.133816019 0.139025973 0.148123088 0.153359932 0.158144825 0.160392529 0.165821379 0.171477646 0.174286402 0.178084268 0.181546237 0.195871210 0.205159723 0.209021142 0.213814904 0.218376102 0.231352274 0.246624845 0.260318911 0.310135881 0.324281233 0.350845324 0.358029238 0.409290330 0.450172410 0.499336475 0.550309209 0.562553838 0.595507109 0.637615100 0.641492689 0.678794927 0.735130171 0.744493370 0.746038550 0.753883329 0.764988305 0.776253099 0.781612108 0.782918668 0.785751762 0.794674393 0.806430477 0.817047063 0.820909012 0.825776697 0.831039735 0.845608383 0.852863022 0.855727441 0.865408607 0.891065383 0.892071625 0.897944643 0.915621762 0.916917959 0.922743587 0.943438524 0.985636456 1.377343462 1.454759964</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">73</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.0902164" y3="1.43433502" z3="2.23906824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.83283027" y3="2.16442568" z3="1.449986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10529708" y3="1.67350698" z3="2.59928752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.13184579" y3="0.43190779" z3="1.77374807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.07295272" y3="1.4638161" z3="3.37934466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.07706433" y3="2.4678916" z3="3.84453716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05846027" y3="1.31967624" z3="2.95932162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31577248" y3="0.41408842" z3="4.46876016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.4859594" y3="0.463786" z3="5.19686772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.27233349" y3="-0.59798009" z3="4.01949167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64138638" y3="0.57440022" z3="5.21924645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48821781" y3="0.43349005" z3="4.5251649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70693939" y3="1.58738462" z3="5.6638008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81406356" y3="-0.45534307" z3="6.33749789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.96530495" y3="-1.26166208" z3="8.57886156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78824504" y3="-1.9846169" z3="8.43154603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.09857913" y3="-0.84104734" z3="9.60032483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61908872" y3="-2.00671721" z3="8.5658908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59821727" y3="-2.74314226" z3="9.39485371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.18984334" y3="-1.28269613" z3="8.78624619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28195607" y3="-2.71053387" z3="7.24673142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70264157" y3="-3.21135895" z3="7.35430037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16310308" y3="-1.9433698" z3="6.46013492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.32077397" y3="-3.72944174" z3="6.76453939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.95639984" y3="-4.17584863" z3="5.81924131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.25695441" y3="-3.19605696" z3="6.51889077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.60913266" y3="-4.84830992" z3="7.76419579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09107224" y3="-4.45643383" z3="8.67724348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.29241615" y3="-5.60153187" z3="7.33184654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68186049" y3="-5.3697413" z3="8.07272459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60466488" y3="-1.40591966" z3="6.1658874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10244084" y3="-0.18536645" z3="7.53773687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.2663405" y3="0.52174898" z3="7.45966957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.95544652" y3="0.31804355" z3="7.41094381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48436091" y3="0.51279128" z3="8.364621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.78889328" y3="-0.77125733" z3="7.33307425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63009046" y3="0.6142231" z3="6.58630109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62479937" y3="1.06176972" z3="7.34379169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.12824597" y3="0.81907863" z3="6.39182509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78514832" y3="2.15439523" z3="7.33810361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69086113" y3="0.70744129" z3="8.49508163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57278434" y3="-0.38765684" z3="8.56621353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15020917" y3="1.04112938" z3="9.45134068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.3203399" y3="1.391894" z3="8.39425669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18240713" y3="2.44684769" z3="7.75834597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70297763" y3="1.21841689" z3="9.31700083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0902,1.4343,2.2391;-1.8328,2.1644,1.45;-3.1053,1.6735,2.5993;-2.1318,.4319,1.7737;-1.073,1.4638,3.3793;-1.0771,2.4679,3.8445;-.0585,1.3197,2.9593;-1.3158,.4141,4.4688;-.486,.4638,5.1969;-1.2723,-.598,4.0195;-2.6414,.5744,5.2192;-3.4882,.4335,4.5252;-2.7069,1.5874,5.6638;-2.8141,-.4553,6.3375;-1.9653,-1.2617,8.5789;-2.7882,-1.9846,8.4315;-2.0986,-.841,9.6003;-.6191,-2.0067,8.5659;-.5982,-2.7431,9.3949;.1898,-1.2827,8.7862;-.282,-2.7105,7.2467;.7026,-3.2114,7.3543;-.1631,-1.9434,6.4601;-1.3208,-3.7294,6.7645;-.9564,-4.1758,5.8192;-2.257,-3.1961,6.5189;-1.6091,-4.8483,7.7642;-2.0911,-4.4564,8.6772;-2.2924,-5.6015,7.3318;-.6819,-5.3697,8.0727;-3.6047,-1.4059,6.1659;-2.1024,-.1854,7.5377;-1.2663,.5217,7.4597;-6.9554,.318,7.4109;-7.4844,.5128,8.3646;-6.7889,-.7713,7.3331;-7.6301,.6142,6.5863;-5.6248,1.0618,7.3438;-5.1282,.8191,6.3918;-5.7851,2.1544,7.3381;-4.6909,.7074,8.4951;-4.5728,-.3877,8.5662;-5.1502,1.0411,9.4513;-3.3203,1.3919,8.3943;-3.1824,2.4468,7.7583;-2.703,1.2184,9.317;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725935619245</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">0.000828148925 0.000126719601 0.012186588416 0.003245642293</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">-0.015659453 0.000059316 0.000082086 0.000114668 0.000262276 0.000376506 0.000510364 0.000936423 0.000983677 0.001289747 0.001695673 0.002289492 0.003157867 0.004085327 0.004911689 0.005377925 0.006113010 0.006323676 0.007424294 0.007962826 0.008989103 0.010345643 0.012032147 0.012572003 0.016188553 0.019933212 0.023454123 0.026185683 0.027342895 0.031431990 0.032596476 0.032939543 0.035548855 0.037638713 0.040848143 0.045954103 0.046325828 0.046921641 0.048738895 0.050647749 0.051288308 0.051434928 0.051920342 0.052667440 0.052908110 0.055841677 0.056686008 0.058930910 0.060034574 0.061253053 0.067302404 0.068221168 0.073090401 0.076072285 0.077294216 0.077777319 0.080925600 0.083956268 0.086711815 0.087013628 0.090413666 0.101116751 0.103767885 0.104032902 0.107668151 0.112742494 0.114096860 0.115933905 0.120618106 0.122393854 0.130620952 0.133816035 0.139025672 0.148124182 0.153433930 0.158251760 0.160443021 0.165819517 0.171477559 0.174286267 0.178084306 0.181547947 0.195920327 0.205162278 0.209020056 0.213809565 0.218381294 0.231341756 0.246634453 0.260310152 0.310136094 0.324282265 0.350849151 0.358018807 0.409292809 0.450173577 0.499337402 0.550305792 0.562554089 0.595507253 0.637615927 0.641493550 0.678796107 0.735130519 0.744493332 0.746038401 0.753883160 0.764988406 0.776253192 0.781613000 0.782918583 0.785749627 0.794675314 0.806728609 0.817047157 0.820909922 0.825777513 0.831249022 0.845609363 0.852912428 0.855731947 0.865408403 0.891066804 0.892106182 0.897944961 0.915620689 0.916918709 0.922743693 0.943508948 0.985637349 1.377344320 1.454760777</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">74</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.08835894" y3="1.44163865" z3="2.24048817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.82808607" y3="2.17238236" z3="1.45299663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10126651" y3="1.68569357" z3="2.60320849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.13663825" y3="0.44090008" z3="1.7725377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06913778" y3="1.46208607" z3="3.37895949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.06695546" y3="2.46472106" z3="3.84697607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05621414" y3="1.31360808" z3="2.95685426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31587553" y3="0.41070336" z3="4.46582964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.4856703" y3="0.45548277" z3="5.19375127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.27649877" y3="-0.6004588" z3="4.01425839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64064549" y3="0.57417445" z3="5.21716013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.4881843" y3="0.43480627" z3="4.52363089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70403002" y3="1.58740077" z3="5.66144961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81414514" y3="-0.45494639" z3="6.3358441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.96608019" y3="-1.25994101" z3="8.57797672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78921517" y3="-1.98273717" z3="8.43099112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.09937082" y3="-0.83861039" z3="9.59914939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62010979" y3="-2.00544837" z3="8.56566765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.5995824" y3="-2.74131242" z3="9.39514652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.18906134" y3="-1.28156124" z3="8.78560963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28310382" y3="-2.71029804" z3="7.24701744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70128574" y3="-3.21144571" z3="7.35506174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16383809" y3="-1.9437381" z3="6.45988989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.32228647" y3="-3.72910567" z3="6.7653726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.95785471" y3="-4.17644443" z3="5.82053729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.2581369" y3="-3.19547874" z3="6.51902159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61149689" y3="-4.84700201" z3="7.76587516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09395922" y3="-4.45424212" z3="8.67818051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.29458402" y3="-5.60047209" z3="7.33380127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68460058" y3="-5.36828829" z3="8.07552404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60461271" y3="-1.40563494" z3="6.16434112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.1028534" y3="-0.18428372" z3="7.53615789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26654557" y3="0.52257287" z3="7.45769869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.95499348" y3="0.31144076" z3="7.41502961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48322647" y3="0.5099863" z3="8.36762475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.78629008" y3="-0.77803837" z3="7.34150638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63056749" y3="0.603227" z3="6.58947117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62566681" y3="1.05727784" z3="7.34398227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.12916272" y3="0.81213885" z3="6.39231509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78732123" y3="2.14919098" z3="7.3340262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69027994" y3="0.70831824" z3="8.49567343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57083538" y3="-0.38644537" z3="8.57057992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14930109" y3="1.04484592" z3="9.45112431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.3205553" y3="1.39375866" z3="8.39170131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18436892" y3="2.44783424" z3="7.75398134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70180954" y3="1.22220046" z3="9.31390738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0884,1.4416,2.2405;-1.8281,2.1724,1.453;-3.1013,1.6857,2.6032;-2.1366,.4409,1.7725;-1.0691,1.4621,3.379;-1.067,2.4647,3.847;-.0562,1.3136,2.9569;-1.3159,.4107,4.4658;-.4857,.4555,5.1938;-1.2765,-.6005,4.0143;-2.6406,.5742,5.2172;-3.4882,.4348,4.5236;-2.704,1.5874,5.6614;-2.8141,-.4549,6.3358;-1.9661,-1.2599,8.578;-2.7892,-1.9827,8.431;-2.0994,-.8386,9.5991;-.6201,-2.0054,8.5657;-.5996,-2.7413,9.3951;.1891,-1.2816,8.7856;-.2831,-2.7103,7.247;.7013,-3.2114,7.3551;-.1638,-1.9437,6.4599;-1.3223,-3.7291,6.7654;-.9579,-4.1764,5.8205;-2.2581,-3.1955,6.519;-1.6115,-4.847,7.7659;-2.094,-4.4542,8.6782;-2.2946,-5.6005,7.3338;-.6846,-5.3683,8.0755;-3.6046,-1.4056,6.1643;-2.1029,-.1843,7.5362;-1.2665,.5226,7.4577;-6.955,.3114,7.415;-7.4832,.51,8.3676;-6.7863,-.778,7.3415;-7.6306,.6032,6.5895;-5.6257,1.0573,7.344;-5.1292,.8121,6.3923;-5.7873,2.1492,7.334;-4.6903,.7083,8.4957;-4.5708,-.3864,8.5706;-5.1493,1.0448,9.4511;-3.3206,1.3938,8.3917;-3.1844,2.4478,7.754;-2.7018,1.2222,9.3139;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725936751378</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">0.000093969582 0.000017801226 0.011602543271 0.002493558463</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.004788783670 0.003192522447</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.015659996 0.000059490 0.000069383 0.000101771 0.000296337 0.000361112 0.000507566 0.000921007 0.000981188 0.001284252 0.001639258 0.002269140 0.003154936 0.004072236 0.004910475 0.005357393 0.005972235 0.006197048 0.007425921 0.007956217 0.008988711 0.010345456 0.012031362 0.012571656 0.016188512 0.019933271 0.023454120 0.026185705 0.027342846 0.031431673 0.032596413 0.032939463 0.035548866 0.037637229 0.040848212 0.045950964 0.046325182 0.046791483 0.048738862 0.050646122 0.051285942 0.051434363 0.051918302 0.052664526 0.052907770 0.055843602 0.056686290 0.058932020 0.060034702 0.061253232 0.067302727 0.068220352 0.073090210 0.076072321 0.077293169 0.077777333 0.080925711 0.083952622 0.086713309 0.087012137 0.090413190 0.101116597 0.103768161 0.104030002 0.107668019 0.112742258 0.114096938 0.115934158 0.120637222 0.122413416 0.130620117 0.133816081 0.139025595 0.148125544 0.153471738 0.158280620 0.160450015 0.165818699 0.171477865 0.174286112 0.178084356 0.181549251 0.195890427 0.205173248 0.209026705 0.213805225 0.218383026 0.231350534 0.246642634 0.260321518 0.310137112 0.324285795 0.350849941 0.357980279 0.409296788 0.450173977 0.499339088 0.550195498 0.562553098 0.595507690 0.637616734 0.641421447 0.678796629 0.735130532 0.744492893 0.745986706 0.753882388 0.764988300 0.776253122 0.781614470 0.782918169 0.785673756 0.794677294 0.806851080 0.817047397 0.820909715 0.825778308 0.831344269 0.845609796 0.852928844 0.855733021 0.865407589 0.891067427 0.892122444 0.897945049 0.915620502 0.916918535 0.922743143 0.943533940 0.985637398 1.377345412 1.454760861</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">75</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.09068713" y3="1.44897447" z3="2.24289686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.82883474" y3="2.18039051" z3="1.45651656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10134465" y3="1.69729611" z3="2.60905129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.14534827" y3="0.44962259" z3="1.77258669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06832572" y3="1.46152399" z3="3.37870351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.06064002" y3="2.46276051" z3="3.84970148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05711892" y3="1.30997304" z3="2.95354451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31672364" y3="0.40798382" z3="4.4631183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.4858588" y3="0.4491094" z3="5.19052685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.28002778" y3="-0.60218095" z3="4.00911369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64060768" y3="0.57266087" z3="5.21568328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48881502" y3="0.43390831" z3="4.52286453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70287111" y3="1.58600011" z3="5.65983538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81396298" y3="-0.45602855" z3="6.33478539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.96608346" y3="-1.25952165" z3="8.57759475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78914201" y3="-1.98245918" z3="8.43088783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.0997937" y3="-0.83738862" z3="9.59838048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62011223" y3="-2.00500785" z3="8.56646871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59987919" y3="-2.74003309" z3="9.39668906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.18897709" y3="-1.28091014" z3="8.7859659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28267569" y3="-2.711227" z3="7.24868132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70151262" y3="-3.21255698" z3="7.35768604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16282121" y3="-1.94548347" z3="6.46086105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.32193968" y3="-3.73018429" z3="6.76757293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.95717313" y3="-4.17867079" z3="5.8234207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.25748917" y3="-3.19649804" z3="6.52017893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61207168" y3="-4.84690075" z3="7.76911155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09458735" y3="-4.45290546" z3="8.68089696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.29549513" y3="-5.6004163" z3="7.33758009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68552746" y3="-5.36842465" z3="8.07955895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60440743" y3="-1.4068191" z3="6.1638422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.1025957" y3="-0.18465529" z3="7.53492436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26616095" y3="0.52199048" z3="7.45589857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.95381216" y3="0.30924489" z3="7.41369147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48187397" y3="0.50530665" z3="8.36708176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.78375958" y3="-0.77977962" z3="7.33838955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63031333" y3="0.60131952" z3="6.58904871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62543173" y3="1.05681692" z3="7.34299169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.1288423" y3="0.81270999" z3="6.39124673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78864011" y3="2.14868683" z3="7.33380357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68954973" y3="0.70842871" z3="8.49449424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57002905" y3="-0.38627476" z3="8.56992174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14820162" y3="1.04536052" z3="9.4499834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.31991387" y3="1.39392547" z3="8.38951445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.1841214" y3="2.44754134" z3="7.75092321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70084805" y3="1.22324773" z3="9.31166902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0907,1.449,2.2429;-1.8288,2.1804,1.4565;-3.1013,1.6973,2.6091;-2.1453,.4496,1.7726;-1.0683,1.4615,3.3787;-1.0606,2.4628,3.8497;-.0571,1.31,2.9535;-1.3167,.408,4.4631;-.4859,.4491,5.1905;-1.28,-.6022,4.0091;-2.6406,.5727,5.2157;-3.4888,.4339,4.5229;-2.7029,1.586,5.6598;-2.814,-.456,6.3348;-1.9661,-1.2595,8.5776;-2.7891,-1.9825,8.4309;-2.0998,-.8374,9.5984;-.6201,-2.005,8.5665;-.5999,-2.74,9.3967;.189,-1.2809,8.786;-.2827,-2.7112,7.2487;.7015,-3.2126,7.3577;-.1628,-1.9455,6.4609;-1.3219,-3.7302,6.7676;-.9572,-4.1787,5.8234;-2.2575,-3.1965,6.5202;-1.6121,-4.8469,7.7691;-2.0946,-4.4529,8.6809;-2.2955,-5.6004,7.3376;-.6855,-5.3684,8.0796;-3.6044,-1.4068,6.1638;-2.1026,-.1847,7.5349;-1.2662,.522,7.4559;-6.9538,.3092,7.4137;-7.4819,.5053,8.3671;-6.7838,-.7798,7.3384;-7.6303,.6013,6.589;-5.6254,1.0568,7.343;-5.1288,.8127,6.3912;-5.7886,2.1487,7.3338;-4.6895,.7084,8.4945;-4.57,-.3863,8.5699;-5.1482,1.0454,9.45;-3.3199,1.3939,8.3895;-3.1841,2.4475,7.7509;-2.7008,1.2232,9.3117;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725936709947</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">0.000208255303 0.000034757183 0.012054432271 0.003553657174</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002160809323 0.001440539548</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.015665000 0.000005121 0.000073212 0.000155084 0.000274489 0.000335100 0.000533725 0.000905732 0.000981783 0.001280703 0.001590029 0.002253269 0.003153117 0.004062672 0.004910362 0.005346533 0.005898160 0.006189833 0.007427399 0.007958157 0.008988387 0.010345252 0.012030877 0.012571336 0.016188496 0.019933854 0.023454770 0.026185719 0.027343017 0.031431725 0.032596457 0.032939514 0.035548899 0.037641006 0.040848419 0.045949898 0.046325047 0.046766035 0.048738834 0.050645673 0.051285135 0.051434223 0.051918149 0.052671677 0.052907841 0.055844688 0.056686826 0.058933079 0.060035615 0.061253333 0.067303363 0.068220321 0.073090230 0.076072151 0.077292167 0.077777319 0.080926186 0.083956436 0.086718710 0.087023083 0.090412964 0.101116627 0.103768676 0.104029228 0.107668039 0.112742529 0.114096969 0.115934571 0.120730144 0.122459952 0.130622505 0.133816128 0.139025469 0.148126863 0.153554693 0.158376848 0.160498375 0.165819231 0.171478292 0.174286023 0.178084378 0.181550524 0.195973315 0.205187175 0.209031602 0.213809940 0.218386818 0.231364056 0.246658248 0.260367247 0.310139890 0.324288643 0.350852203 0.357996019 0.409299755 0.450174620 0.499340097 0.550222598 0.562553910 0.595508008 0.637617483 0.641425262 0.678797059 0.735131362 0.744493075 0.745996246 0.753882699 0.764988361 0.776253229 0.781615628 0.782918163 0.785702884 0.794678744 0.807109912 0.817047543 0.820910221 0.825780155 0.831549641 0.845610814 0.852982301 0.855738429 0.865409160 0.891071296 0.892165481 0.897945564 0.915620958 0.916919283 0.922743086 0.943623826 0.985637779 1.377346992 1.454762420</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">76</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.08862577" y3="1.45167075" z3="2.24267675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.82792553" y3="2.1841972" z3="1.4569605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10052276" y3="1.69671992" z3="2.60751792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.13955142" y3="0.45239154" z3="1.77188597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06793571" y3="1.4668453" z3="3.37989676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.06378065" y3="2.46792972" z3="3.85118205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05573026" y3="1.31832086" z3="2.95610747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31487244" y3="0.41232969" z3="4.46369305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48490416" y3="0.45527467" z3="5.19198177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.27512911" y3="-0.59756806" z3="4.00936677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63995978" y3="0.57359326" z3="5.21490012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48717485" y3="0.43278394" z3="4.52128739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70505492" y3="1.58679907" z3="5.65901379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81219605" y3="-0.45517542" z3="6.3341143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.96241512" y3="-1.25747169" z3="8.57690786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.7868653" y3="-1.97947209" z3="8.43339934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.09240144" y3="-0.83422308" z3="9.59768482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61753425" y3="-2.00490843" z3="8.56227993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59514705" y3="-2.73807884" z3="9.39409404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.19339088" y3="-1.28142649" z3="8.77702463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28612886" y3="-2.71473392" z3="7.24487649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69799843" y3="-3.21677542" z3="7.35121072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16866145" y3="-1.95109191" z3="6.45463143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.32838685" y3="-3.73385655" z3="6.7705519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.96746626" y3="-4.18581301" z3="5.82655859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.26391004" y3="-3.19946667" z3="6.5245779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61663709" y3="-4.84703444" z3="7.77659389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09585821" y3="-4.44963174" z3="8.68859976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.30220067" y3="-5.6011727" z3="7.34963452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.6897621" y3="-5.36859198" z3="8.08586826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60244288" y3="-1.40626229" z3="6.16380781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10058868" y3="-0.1830619" z3="7.5339802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.2648152" y3="0.5243387" z3="7.45461944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.95285821" y3="0.3044987" z3="7.41305539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48040876" y3="0.49807106" z3="8.36695782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.78050842" y3="-0.7841816" z3="7.33548528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.6305568" y3="0.5969655" z3="6.58950424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.6258621" y3="1.05462997" z3="7.34263878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.12898448" y3="0.81304697" z3="6.39005076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79075487" y3="2.14598272" z3="7.33465308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68881259" y3="0.7062191" z3="8.4931672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.56796489" y3="-0.38847889" z3="8.56719107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14744787" y3="1.04148905" z3="9.449251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32002132" y3="1.39353545" z3="8.38822696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18563634" y3="2.44739001" z3="7.7496337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70095662" y3="1.22391016" z3="9.31058686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0886,1.4517,2.2427;-1.8279,2.1842,1.457;-3.1005,1.6967,2.6075;-2.1396,.4524,1.7719;-1.0679,1.4668,3.3799;-1.0638,2.4679,3.8512;-.0557,1.3183,2.9561;-1.3149,.4123,4.4637;-.4849,.4553,5.192;-1.2751,-.5976,4.0094;-2.64,.5736,5.2149;-3.4872,.4328,4.5213;-2.7051,1.5868,5.659;-2.8122,-.4552,6.3341;-1.9624,-1.2575,8.5769;-2.7869,-1.9795,8.4334;-2.0924,-.8342,9.5977;-.6175,-2.0049,8.5623;-.5951,-2.7381,9.3941;.1934,-1.2814,8.777;-.2861,-2.7147,7.2449;.698,-3.2168,7.3512;-.1687,-1.9511,6.4546;-1.3284,-3.7339,6.7706;-.9675,-4.1858,5.8266;-2.2639,-3.1995,6.5246;-1.6166,-4.847,7.7766;-2.0959,-4.4496,8.6886;-2.3022,-5.6012,7.3496;-.6898,-5.3686,8.0859;-3.6024,-1.4063,6.1638;-2.1006,-.1831,7.534;-1.2648,.5243,7.4546;-6.9529,.3045,7.4131;-7.4804,.4981,8.367;-6.7805,-.7842,7.3355;-7.6306,.597,6.5895;-5.6259,1.0546,7.3426;-5.129,.813,6.3901;-5.7908,2.146,7.3347;-4.6888,.7062,8.4932;-4.568,-.3885,8.5672;-5.1474,1.0415,9.4493;-3.32,1.3935,8.3882;-3.1856,2.4474,7.7496;-2.701,1.2239,9.3106;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725936494194</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">0.000316612341 0.000051253558 0.018260313391 0.005153743438</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">-0.015669746 0.000019550 0.000088573 0.000148181 0.000249021 0.000351201 0.000540101 0.000905958 0.000979851 0.001279027 0.001566825 0.002249931 0.003152265 0.004057613 0.004910407 0.005340046 0.005867491 0.006188834 0.007427272 0.007960907 0.008988228 0.010345228 0.012031130 0.012571120 0.016188499 0.019933795 0.023455748 0.026185722 0.027343342 0.031431570 0.032596454 0.032939397 0.035548991 0.037641575 0.040848422 0.045949844 0.046325053 0.046758473 0.048738779 0.050645384 0.051284416 0.051434152 0.051917844 0.052674654 0.052907799 0.055844782 0.056686928 0.058933109 0.060036408 0.061252552 0.067300423 0.068220341 0.073090481 0.076072116 0.077293206 0.077777294 0.080926280 0.083962718 0.086722745 0.087024508 0.090413476 0.101116857 0.103768722 0.104028469 0.107667984 0.112742729 0.114097076 0.115934657 0.120761606 0.122479203 0.130624229 0.133816142 0.139025110 0.148127628 0.153581517 0.158401796 0.160518942 0.165819498 0.171478609 0.174286250 0.178084373 0.181550304 0.196006291 0.205187130 0.209036538 0.213814541 0.218390777 0.231369993 0.246661791 0.260371872 0.310141574 0.324291812 0.350852873 0.358001106 0.409301716 0.450174828 0.499341105 0.550230241 0.562554206 0.595508274 0.637617889 0.641427154 0.678797086 0.735131447 0.744493286 0.745997067 0.753882795 0.764988371 0.776253211 0.781617119 0.782918182 0.785702883 0.794679810 0.807201994 0.817047676 0.820910631 0.825781027 0.831623961 0.845611267 0.853003411 0.855740838 0.865411451 0.891072716 0.892179483 0.897946112 0.915621381 0.916920061 0.922743001 0.943656282 0.985638304 1.377348394 1.454763068</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">77</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.08751379" y3="1.4417637" z3="2.24037957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.82666295" y3="2.17229663" z3="1.45285679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10022321" y3="1.68661536" z3="2.60312549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.13658143" y3="0.44103711" z3="1.77245053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06829292" y3="1.4614545" z3="3.37886734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.065559" y3="2.46401394" z3="3.84704795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05544462" y3="1.31249566" z3="2.95675103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31559618" y3="0.41000669" z3="4.46555656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48560954" y3="0.45456377" z3="5.19373027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.27624576" y3="-0.60110955" z3="4.01390502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64055753" y3="0.57356372" z3="5.21650035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48788902" y3="0.43409112" z3="4.52275735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.70410142" y3="1.58684482" z3="5.66060382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81430856" y3="-0.45542503" z3="6.33528754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.96667877" y3="-1.26022938" z3="8.57764149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78951746" y3="-1.98326124" z3="8.43008662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.10086547" y3="-0.83884102" z3="9.59869556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62048919" y3="-2.00537522" z3="8.56643438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60057111" y3="-2.74144869" z3="9.39574773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.1883136" y3="-1.28134483" z3="8.78732886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28208559" y3="-2.70978139" z3="7.24788365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.7021902" y3="-3.21099209" z3="7.35678011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16198293" y3="-1.94293141" z3="6.4611621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.32080459" y3="-3.72839538" z3="6.76475838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.95549523" y3="-4.17525237" z3="5.82001115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.25650699" y3="-3.19473321" z3="6.5178554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61088476" y3="-4.84681729" z3="7.76443631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09413133" y3="-4.45450937" z3="8.67653403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.29362648" y3="-5.60005129" z3="7.33137421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68425946" y3="-5.36828586" z3="8.07461024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60493247" y3="-1.40604304" z3="6.16380138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10299898" y3="-0.18480311" z3="7.53555331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26673788" y3="0.52212367" z3="7.45723428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.95695153" y3="0.31284877" z3="7.41787214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48378249" y3="0.51347429" z3="8.37080478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.78992105" y3="-0.77701171" z3="7.34573011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63314748" y3="0.60442423" z3="6.59278885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62658678" y3="1.0565735" z3="7.34412025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.1312197" y3="0.80902042" z3="6.39231997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78657838" y3="2.14865861" z3="7.33234542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.69064522" y3="0.70827111" z3="8.49555229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57103694" y3="-0.38646701" z3="8.57103895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14935844" y3="1.04531655" z3="9.45100297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32107736" y3="1.39388748" z3="8.39092252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18510196" y3="2.44767967" z3="7.75277686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70191066" y3="1.22254039" z3="9.31286432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0875,1.4418,2.2404;-1.8267,2.1723,1.4529;-3.1002,1.6866,2.6031;-2.1366,.441,1.7725;-1.0683,1.4615,3.3789;-1.0656,2.464,3.847;-.0554,1.3125,2.9568;-1.3156,.41,4.4656;-.4856,.4546,5.1937;-1.2762,-.6011,4.0139;-2.6406,.5736,5.2165;-3.4879,.4341,4.5228;-2.7041,1.5868,5.6606;-2.8143,-.4554,6.3353;-1.9667,-1.2602,8.5776;-2.7895,-1.9833,8.4301;-2.1009,-.8388,9.5987;-.6205,-2.0054,8.5664;-.6006,-2.7414,9.3957;.1883,-1.2813,8.7873;-.2821,-2.7098,7.2479;.7022,-3.211,7.3568;-.162,-1.9429,6.4612;-1.3208,-3.7284,6.7648;-.9555,-4.1753,5.82;-2.2565,-3.1947,6.5179;-1.6109,-4.8468,7.7644;-2.0941,-4.4545,8.6765;-2.2936,-5.6001,7.3314;-.6843,-5.3683,8.0746;-3.6049,-1.406,6.1638;-2.103,-.1848,7.5356;-1.2667,.5221,7.4572;-6.957,.3128,7.4179;-7.4838,.5135,8.3708;-6.7899,-.777,7.3457;-7.6331,.6044,6.5928;-5.6266,1.0566,7.3441;-5.1312,.809,6.3923;-5.7866,2.1487,7.3323;-4.6906,.7083,8.4956;-4.571,-.3865,8.571;-5.1494,1.0453,9.451;-3.3211,1.3939,8.3909;-3.1851,2.4477,7.7528;-2.7019,1.2225,9.3129;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725936726601</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">0.000215793196 0.000035534381 0.006501576811 0.001820346534</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002085329881 0.001390219921</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.015669363 0.000064262 0.000084545 0.000147530 0.000246495 0.000364759 0.000559738 0.000887749 0.000982158 0.001275180 0.001542396 0.002246139 0.003152889 0.004051392 0.004910472 0.005330494 0.005806490 0.006184269 0.007427848 0.007969139 0.008987698 0.010345111 0.012031700 0.012570719 0.016188414 0.019935167 0.023457007 0.026185836 0.027343342 0.031431305 0.032596456 0.032939341 0.035548970 0.037637625 0.040848384 0.045949037 0.046324853 0.046729065 0.048738751 0.050645144 0.051284378 0.051434210 0.051917446 0.052678781 0.052907666 0.055848263 0.056687653 0.058934643 0.060036295 0.061253841 0.067302947 0.068220384 0.073091100 0.076072366 0.077292850 0.077777528 0.080926511 0.083969520 0.086727709 0.087032643 0.090414048 0.101117110 0.103769537 0.104026384 0.107668100 0.112742672 0.114097385 0.115935348 0.120820662 0.122532591 0.130626166 0.133816168 0.139026106 0.148130051 0.153657555 0.158468957 0.160566998 0.165821969 0.171479503 0.174286706 0.178084661 0.181551214 0.196078940 0.205199140 0.209045660 0.213820864 0.218395048 0.231388508 0.246672439 0.260408568 0.310144704 0.324295767 0.350854677 0.358009033 0.409305789 0.450175970 0.499343251 0.550244895 0.562555179 0.595508930 0.637619114 0.641439042 0.678797958 0.735132902 0.744493439 0.746004317 0.753882930 0.764988500 0.776253317 0.781618839 0.782918264 0.785720652 0.794681994 0.807468308 0.817047946 0.820910949 0.825784187 0.831866495 0.845612148 0.853069251 0.855747184 0.865413238 0.891075519 0.892234675 0.897947353 0.915622683 0.916920804 0.922743344 0.943725516 0.985639707 1.377352114 1.454765653</array>
            </module>
            <module dictRef="cc:irc" id="irc">
               <module id="irc-center">
                  <molecule cmlx:templateRef="atom" id="irc-center.0">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.08879475" y3="1.44557859" z3="2.24148503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.8278493" y3="2.1768354" z3="1.45467267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10085551" y3="1.69115486" z3="2.6055399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.13949271" y3="0.44552597" z3="1.77230522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.06847437" y3="1.46263072" z3="3.37902241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.06428952" y3="2.46454932" z3="3.84855353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.05616349" y3="1.31320466" z3="2.95578273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.31587935" y3="0.41000406" z3="4.46454217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.48561667" y3="0.4533619" z3="5.1924847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.27714637" y3="-0.60061699" z3="4.01172471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64054715" y3="0.57336986" z3="5.21605034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48813457" y3="0.4338358" z3="4.52262411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.7040332" y3="1.58663962" z3="5.66021358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.81383626" y3="-0.45552058" z3="6.33498323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.96567128" y3="-1.25950632" z3="8.57752241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.78889641" y3="-1.98230342" z3="8.43105063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.09882036" y3="-0.83757471" z3="9.598463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61980371" y3="-2.00519173" z3="8.56555429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59922227" y3="-2.74036044" z3="9.39564465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.18950626" y3="-1.2812363" z3="8.7847343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28316234" y3="-2.71123299" z3="7.24745678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70108364" y3="-3.21259493" z3="7.35581323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.163753" y3="-1.94537259" z3="6.45967333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.32273343" y3="-3.73010578" z3="6.76680442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.9585116" y3="-4.17848021" z3="5.82238166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.25838502" y3="-3.1963346" z3="6.51998514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.61234357" y3="-4.84694655" z3="7.76836395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-2.09440521" y3="-4.45308472" z3="8.68043747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-2.29596239" y3="-5.6004239" z3="7.3370908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.68564656" y3="-5.36848476" z3="8.07828849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60426978" y3="-1.40630107" z3="6.16386174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10248399" y3="-0.18438405" z3="7.53516096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.26623128" y3="0.52250432" z3="7.45639227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.9548454" y3="0.310077" z3="7.41508082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48234225" y3="0.50697271" z3="8.36850654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.78565932" y3="-0.77913899" z3="7.34006883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63141869" y3="0.60244819" z3="6.59059181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.62591602" y3="1.05664327" z3="7.34363312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.1297378" y3="0.81191206" z3="6.39174833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78824568" y3="2.14854882" z3="7.33409641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68987671" y3="0.70795538" z3="8.49488348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.57015008" y3="-0.38676934" z3="8.56981265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14853048" y3="1.04441544" z3="9.4505424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.32038107" y3="1.39376849" z3="8.39015206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.1847342" y3="2.44756437" z3="7.75184772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.70130556" y3="1.22292038" z3="9.31226023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-2.0888,1.4456,2.2415;-1.8278,2.1768,1.4547;-3.1009,1.6912,2.6055;-2.1395,.4455,1.7723;-1.0685,1.4626,3.379;-1.0643,2.4645,3.8486;-.0562,1.3132,2.9558;-1.3159,.41,4.4645;-.4856,.4534,5.1925;-1.2771,-.6006,4.0117;-2.6405,.5734,5.2161;-3.4881,.4338,4.5226;-2.704,1.5866,5.6602;-2.8138,-.4555,6.335;-1.9657,-1.2595,8.5775;-2.7889,-1.9823,8.4311;-2.0988,-.8376,9.5985;-.6198,-2.0052,8.5656;-.5992,-2.7404,9.3956;.1895,-1.2812,8.7847;-.2832,-2.7112,7.2475;.7011,-3.2126,7.3558;-.1638,-1.9454,6.4597;-1.3227,-3.7301,6.7668;-.9585,-4.1785,5.8224;-2.2584,-3.1963,6.52;-1.6123,-4.8469,7.7684;-2.0944,-4.4531,8.6804;-2.296,-5.6004,7.3371;-.6856,-5.3685,8.0783;-3.6043,-1.4063,6.1639;-2.1025,-.1844,7.5352;-1.2662,.5225,7.4564;-6.9548,.3101,7.4151;-7.4823,.507,8.3685;-6.7857,-.7791,7.3401;-7.6314,.6024,6.5906;-5.6259,1.0566,7.3436;-5.1297,.8119,6.3917;-5.7882,2.1485,7.3341;-4.6899,.708,8.4949;-4.5702,-.3868,8.5698;-5.1485,1.0444,9.4505;-3.3204,1.3938,8.3902;-3.1847,2.4476,7.7518;-2.7013,1.2229,9.3123;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-738.725936831194</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">-168.32536007 23.76980795 26.74161868 37.31226010 44.25159778 56.82400178 60.96789232 81.07767291 87.65712822 108.29309819 129.55811895 146.81827362 162.14599885 186.59917268 191.65188476 214.79228430 225.82554490 236.30341742 266.07451751 274.89113172 297.06982228 316.94375511 331.12267989 356.28480890 379.84863492 421.85104499 431.82977096 438.80474814 475.71911567 547.35118487 628.57789822 702.03522608 738.53026934 746.10814559 754.94920269 772.39659932 799.20114956 822.27703971 825.69162016 858.95001645 865.87998630 874.71367355 893.66430753 901.88591232 933.76156246 952.47690667 967.73630027 984.23870387 1002.34469747 1024.82193573 1034.66868419 1047.93822212 1068.59047706 1079.04917051 1099.85034181 1112.74469789 1130.92730425 1135.16043542 1138.70051248 1151.43090736 1152.70533429 1161.58247894 1206.02168043 1230.37400095 1249.37182748 1254.89840313 1260.16648618 1285.96984547 1308.98496934 1311.77463381 1321.10074371 1330.63960378 1335.91786290 1339.35333316 1366.15156615 1377.97208274 1382.70155850 1385.00012825 1401.97987499 1404.58574847 1406.17916508 1420.23835970 1422.16316973 1424.30436592 1435.23603856 1463.97142112 1468.88857816 1474.67481385 1476.81950684 1479.33921305 1484.38590542 1487.08418981 1488.71446903 1489.87711800 1491.09148666 1495.78590737 1500.09474596 1502.79457218 1505.52616811 1513.56949706 1520.15866843 1666.57214790 1702.65456229 2829.73142840 2952.59140529 2976.39552983 2991.13362909 3005.75266660 3006.57077396 3009.75275597 3010.87649718 3015.11100730 3020.71812640 3021.92654883 3022.52035889 3042.81287157 3065.83271890 3065.95970875 3074.55232286 3077.10773798 3079.96621909 3085.24389149 3085.26673999 3093.39146448 3098.83788460 3100.16612143 3102.41644994 3108.90361645 3116.30347430 3128.50903216 3140.06847856 3145.53261962</array>
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                        </atom>
                        <atom elementType="H" id="a22" x3="4.10884428" y3="1.4219101" z3="0.9402045">
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                        </atom>
                        <atom elementType="C" id="a24" x3="3.40537713" y3="0.64302829" z3="-0.95954851">
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                        </atom>
                        <atom elementType="H" id="a25" x3="3.6402637" y3="1.5992918" z3="-1.46553263">
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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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="-0.50057546" y3="-2.05409784" z3="2.26245701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" 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:-2.677,3.9368,-.8669;-3.4123,4.7435,-.6921;-3.2327,3.041,-1.1923;-2.0269,4.2459,-1.7063;-1.8505,3.6545,.3871;-2.5237,3.3168,1.1977;-1.3931,4.6005,.7363;-.7477,2.6085,.1938;-.1631,2.5366,1.1288;-.042,2.9587,-.5855;-1.256,1.2126,-.1794;-1.7582,1.2435,-1.162;-1.9781,.8544,.581;-.1275,.186,-.2943;1.6521,-1.1045,.9557;1.8185,-1.5119,-.0582;1.5711,-1.982,1.635;2.8888,-.3015,1.3954;3.7721,-.9716,1.4221;2.7384,.0397,2.4385;3.203,.9262,.5333;4.1088,1.4219,.9402;2.3731,1.6488,.636;3.4054,.643,-.9595;3.6403,1.5993,-1.4655;2.4508,.2878,-1.3883;4.5145,-.364,-1.2596;4.2594,-1.3679,-.877;4.6793,-.4615,-2.3479;5.4752,-.0638,-.7972;.2342,-.1893,-1.4285;.366,-.3256,.9365;.1463,.2679,1.8335;-2.3356,-3.1623,-1.9719;-2.4361,-4.233,-1.7084;-1.3828,-3.0352,-2.5165;-3.1568,-2.9095,-2.6682;-2.3568,-2.274,-.7313;-2.2309,-1.225,-1.0412;-3.3358,-2.3296,-.2244;-1.2633,-2.6302,.269;-.2806,-2.6525,-.2332;-1.4462,-3.6564,.6568;-1.2262,-1.6929,1.4842;-2.2379,-1.0697,1.837;-.5006,-2.0541,2.2625;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
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                        </atom>
                        <atom elementType="H" id="a2" x3="-3.41230622" y3="4.74345804" z3="-0.692136">
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                        </atom>
                        <atom elementType="H" id="a3" x3="-3.23267358" y3="3.04095111" z3="-1.19226401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.02689266" y3="4.24591955" z3="-1.70630022">
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                        </atom>
                        <atom elementType="C" id="a5" x3="-1.85049582" y3="3.65445042" z3="0.38706331">
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                        </atom>
                        <atom elementType="H" id="a6" x3="-2.52367484" y3="3.3168389" z3="1.19772127">
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                        </atom>
                        <atom elementType="H" id="a7" x3="-1.39310028" y3="4.60052359" z3="0.73630272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.74765412" y3="2.60852529" z3="0.19376015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.16307736" y3="2.53663922" z3="1.1287568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.04196781" y3="2.95866483" z3="-0.58553949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.25598196" y3="1.21261153" z3="-0.1793689">
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                        </atom>
                        <atom elementType="H" id="a12" x3="-1.75816902" y3="1.24346153" z3="-1.1620034">
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                        </atom>
                        <atom elementType="H" id="a13" x3="-1.97814449" y3="0.85438746" z3="0.58101513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-0.12750932" y3="0.18596702" z3="-0.29428635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="1.65210398" y3="-1.10452981" z3="0.95565497">
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                        </atom>
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                        <atom elementType="C" id="a21" x3="3.20299802" y3="0.92618315" z3="0.53333545">
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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>
                        <atom elementType="H" id="a25" x3="3.6402637" y3="1.5992918" z3="-1.46553263">
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                        </atom>
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                        </atom>
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                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" 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:-2.677,3.9368,-.8669;-3.4123,4.7435,-.6921;-3.2327,3.041,-1.1923;-2.0269,4.2459,-1.7063;-1.8505,3.6545,.3871;-2.5237,3.3168,1.1977;-1.3931,4.6005,.7363;-.7477,2.6085,.1938;-.1631,2.5366,1.1288;-.042,2.9587,-.5855;-1.256,1.2126,-.1794;-1.7582,1.2435,-1.162;-1.9781,.8544,.581;-.1275,.186,-.2943;1.6521,-1.1045,.9557;1.8185,-1.5119,-.0582;1.5711,-1.982,1.635;2.8888,-.3015,1.3954;3.7721,-.9716,1.4221;2.7384,.0397,2.4385;3.203,.9262,.5333;4.1088,1.4219,.9402;2.3731,1.6488,.636;3.4054,.643,-.9595;3.6403,1.5993,-1.4655;2.4508,.2878,-1.3883;4.5145,-.364,-1.2596;4.2594,-1.3679,-.877;4.6793,-.4615,-2.3479;5.4752,-.0638,-.7972;.2342,-.1893,-1.4285;.366,-.3256,.9365;.1463,.2679,1.8335;-2.3356,-3.1623,-1.9719;-2.4361,-4.233,-1.7084;-1.3828,-3.0352,-2.5165;-3.1568,-2.9095,-2.6682;-2.3568,-2.274,-.7313;-2.2309,-1.225,-1.0412;-3.3358,-2.3296,-.2244;-1.2633,-2.6302,.269;-.2806,-2.6525,-.2332;-1.4462,-3.6564,.6568;-1.2262,-1.6929,1.4842;-2.2379,-1.0697,1.837;-.5006,-2.0541,2.2625;</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">-738.725936831194</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.418127892760</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.307808938434</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">0.436094605173</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439871343450</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.286065487744</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">0.000053717756</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">0.000120983218</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.367666001781</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.358270829413</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">-738.725936831194</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.418127892760</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.307808938434</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">0.436094605173</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439871343450</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.286065487744</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">0.000053717756</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">0.000120983218</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.367666001781</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.358270829413</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-2.08879475" y3="1.44557859" z3="2.24148503">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-1.8278493" y3="2.1768354" z3="1.45467267">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-3.10085551" y3="1.69115486" z3="2.6055399">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-2.13949271" y3="0.44552597" z3="1.77230522">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-1.06847437" y3="1.46263072" z3="3.37902241">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-1.06428952" y3="2.46454932" z3="3.84855353">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-0.05616349" y3="1.31320466" z3="2.95578273">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-1.31587935" y3="0.41000406" z3="4.46454217">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-0.48561667" y3="0.4533619" z3="5.1924847">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-1.27714637" y3="-0.60061699" z3="4.01172471">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-2.64054715" y3="0.57336986" z3="5.21605034">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-3.48813457" y3="0.4338358" z3="4.52262411">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-2.7040332" y3="1.58663962" z3="5.66021358">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-2.81383626" y3="-0.45552058" z3="6.33498323">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-1.96567128" y3="-1.25950632" z3="8.57752241">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-2.78889641" y3="-1.98230342" z3="8.43105063">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-2.09882036" y3="-0.83757471" z3="9.598463">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="-0.61980371" y3="-2.00519173" z3="8.56555429">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="-0.59922227" y3="-2.74036044" z3="9.39564465">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="0.18950626" y3="-1.2812363" z3="8.7847343">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a21" x3="-0.28316234" y3="-2.71123299" z3="7.24745678">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a22" x3="0.70108364" y3="-3.21259493" z3="7.35581323">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a23" x3="-0.163753" y3="-1.94537259" z3="6.45967333">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a24" x3="-1.32273343" y3="-3.73010578" z3="6.76680442">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a25" x3="-0.9585116" y3="-4.17848021" z3="5.82238166">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a26" x3="-2.25838502" y3="-3.1963346" z3="6.51998514">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a27" x3="-1.61234357" y3="-4.84694655" z3="7.76836395">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a28" x3="-2.09440521" y3="-4.45308472" z3="8.68043747">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a29" x3="-2.29596239" y3="-5.6004239" z3="7.3370908">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a30" x3="-0.68564656" y3="-5.36848476" z3="8.07828849">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="O" id="a31" x3="-3.60426978" y3="-1.40630107" z3="6.16386174">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="C" id="a32" x3="-2.10248399" y3="-0.18438405" z3="7.53516096">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a33" x3="-1.26623128" y3="0.52250432" z3="7.45639227">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a34" x3="-6.9548454" y3="0.310077" z3="7.41508082">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a35" x3="-7.48234225" y3="0.50697271" z3="8.36850654">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a36" x3="-6.78565932" y3="-0.77913899" z3="7.34006883">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a37" x3="-7.63141869" y3="0.60244819" z3="6.59059181">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a38" x3="-5.62591602" y3="1.05664327" z3="7.34363312">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a39" x3="-5.1297378" y3="0.81191206" z3="6.39174833">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a40" x3="-5.78824568" y3="2.14854882" z3="7.33409641">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a41" x3="-4.68987671" y3="0.70795538" z3="8.49488348">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a42" x3="-4.57015008" y3="-0.38676934" z3="8.56981265">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a43" x3="-5.14853048" y3="1.04441544" z3="9.4505424">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a44" x3="-3.32038107" y3="1.39376849" z3="8.39015206">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="O" id="a45" x3="-3.1847342" y3="2.44756437" z3="7.75184772">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="H" id="a46" x3="-2.70130556" y3="1.22292038" z3="9.31226023">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" 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 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a42" 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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